3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
75 79 0 0 0 0 0 0 0999 V2000
-8.3743 3.1179 -1.0484 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5488 -5.3803 1.0581 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0389 1.0706 -0.0988 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 2.0451 -0.4462 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 0.7573 -1.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7476 2.6974 0.1575 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1199 -0.9396 -1.2639 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9453 -4.5703 -0.3451 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6854 2.4619 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8798 0.1919 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 2.9244 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3069 0.6538 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 0.6301 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7907 2.4853 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4830 1.2566 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2663 -0.8859 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 1.9410 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4959 1.4890 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0117 -1.5928 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 1.6003 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 -1.5690 1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6990 2.0650 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0987 -2.9826 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8765 2.1762 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6948 -2.9588 1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 0.3067 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9163 2.2180 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4314 0.9898 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8893 2.4085 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4402 -3.6656 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 -1.8868 -1.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5427 -2.7381 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6569 2.9309 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6545 0.4984 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6261 -3.8254 -1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8741 2.4490 2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3737 1.2314 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 -5.8316 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8674 -3.7699 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5220 3.1397 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 2.5761 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5636 0.1705 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0733 -0.8310 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7911 2.9547 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2431 3.9486 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1417 -0.0200 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0627 0.5354 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0034 0.9784 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 2.2236 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 3.5803 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3609 1.2251 2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5211 -1.1056 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 1.4189 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 -1.0348 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4795 2.2397 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6790 -3.5212 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0126 2.4356 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 -3.4777 2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1172 -1.0439 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8534 -2.5491 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5248 -1.4099 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2959 -3.2076 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 -2.0607 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2877 3.8865 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0701 -0.4524 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9112 -3.3884 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2642 -4.5039 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4289 3.0273 2.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3177 0.8545 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 -5.6723 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 -6.4612 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9293 -6.4044 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 -3.4563 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3408 -4.3475 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 -2.8789 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 17 1 0 0 0 0
5 26 2 0 0 0 0
6 17 2 0 0 0 0
6 27 1 0 0 0 0
7 26 1 0 0 0 0
7 31 1 0 0 0 0
7 59 1 0 0 0 0
8 35 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 48 1 0 0 0 0
14 17 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
18 22 1 0 0 0 0
18 51 1 0 0 0 0
19 23 1 0 0 0 0
19 52 1 0 0 0 0
20 24 2 0 0 0 0
20 53 1 0 0 0 0
21 25 2 0 0 0 0
21 54 1 0 0 0 0
22 29 2 0 0 0 0
22 55 1 0 0 0 0
23 30 2 0 0 0 0
23 56 1 0 0 0 0
24 29 1 0 0 0 0
24 57 1 0 0 0 0
25 30 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
27 28 1 0 0 0 0
27 33 2 0 0 0 0
28 34 2 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 35 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 36 1 0 0 0 0
33 64 1 0 0 0 0
34 37 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 37 2 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
4.2 InChI
InChI=1S/C31H36Cl2N6/c1-37(2)17-5-16-34-31-27-6-3-4-7-28(27)35-29(36-31)22-38-18-20-39(21-19-38)30(23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24/h3-4,6-15,30H,5,16-22H2,1-2H3,(H,34,35,36)
4.3 InChIKey
NCAJLQDPTZBGJV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)C(C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
