3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
6.7426 2.0288 -2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2889 -3.8713 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1036 -0.4566 -0.3028 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4339 0.0592 -1.8083 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5382 1.3317 1.1743 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 -0.3675 -0.3747 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2543 -0.8371 0.7799 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7657 1.0934 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 0.1540 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9689 -0.2605 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5750 -0.0536 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2579 0.1118 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4663 0.0718 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1980 -0.7908 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8416 1.9857 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 1.4757 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6398 0.5473 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 -1.7793 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1140 2.6112 1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9364 -0.2127 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6681 1.1055 -1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1267 -2.4804 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8195 -0.1699 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0580 -0.4836 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4222 -0.8129 -0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 0.6465 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6825 -1.0597 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1158 -0.6257 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3715 1.0747 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 -1.8576 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 3.0486 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8758 2.2095 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5826 0.0048 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6878 1.3305 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5558 -1.9096 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 -2.2745 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5801 3.4064 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 2.7473 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1616 2.6411 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3095 0.5295 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0287 -1.2103 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7396 1.6305 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8124 0.3063 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3631 -2.3607 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0717 -2.0856 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7310 2.3597 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 -4.2835 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0872 0.4966 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7673 -1.2463 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4044 -1.7828 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7190 -0.0686 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1778 -0.8419 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 46 1 0 0 0 0
2 22 1 0 0 0 0
2 47 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 23 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 20 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl 4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
4.2 InChI
InChI=1S/C18H27N3O4/c1-3-25-18(24)6-4-5-17-19-15-13-14(7-8-16(15)20(17)2)21(9-11-22)10-12-23/h7-8,13,22-23H,3-6,9-12H2,1-2H3
4.3 InChIKey
SJYOJVBTSZGDQH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N(CCO)CCO
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)
