3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
1.2278 -2.0843 0.7389 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 2.3391 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5980 -0.7186 -0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 0.1007 0.5588 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3925 -1.1214 -0.4508 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7394 -1.8528 -0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8986 -2.5650 0.3617 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 0.9497 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3537 -0.4170 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4196 1.9062 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4050 -0.3472 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9335 1.3779 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 -0.8867 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 1.4830 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 -0.6684 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3973 -1.3495 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 0.4313 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 -0.9231 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1383 3.2656 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1987 2.7430 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1688 3.6795 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0218 -1.3891 -1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4605 -2.3308 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1061 -1.6221 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9814 0.4320 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 -1.2163 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4269 -1.4119 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0182 0.2391 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2004 -2.4096 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 0.7973 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 4.0165 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2123 3.0912 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3866 4.7338 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0092 -0.4877 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5139 -2.1937 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0739 -1.6656 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 -3.1135 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 -2.1097 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4759 -2.7457 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4896 -2.8054 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9103 -2.5347 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4934 -3.3080 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 24 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
6 40 1 0 0 0 0
7 24 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 19 2 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 17 2 0 0 0 0
12 20 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea
4.2 InChI
InChI=1S/C17H18N4O3/c1-20(2)6-7-21-15(22)12-5-3-4-10-8-11(19-17(18)24)9-13(14(10)12)16(21)23/h3-5,8-9H,6-7H2,1-2H3,(H3,18,19,24)
4.3 InChIKey
WCKZRLOUKYFJDY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)NC(=O)N
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)
