3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-3.1372 -3.5456 0.8020 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3143 1.5757 -1.3712 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.9777 -2.9319 -0.8017 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0272 -1.4857 0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 1.7918 0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5078 -0.6136 -0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1622 0.6500 -1.1404 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 1.2944 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 1.3798 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0156 0.5857 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3602 1.7398 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 0.0308 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2229 -0.0621 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3793 0.7050 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 1.4005 1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1529 0.7497 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3521 -1.1024 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9356 -0.7794 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 2.6058 1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1612 -0.7032 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6228 -2.1391 1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0954 0.5673 -2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1539 -1.7131 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6207 2.7321 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4587 1.8056 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2831 -0.6260 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3398 0.6718 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3891 1.0453 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 1.9616 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 0.8505 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7109 -0.2805 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2644 -1.5614 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2380 -1.4143 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8944 -1.3115 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 2.6414 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 3.6150 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9217 2.1687 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2490 -0.6823 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1663 -1.0721 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.5111 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 -1.7532 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4409 0.4191 -3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 1.1456 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6250 -3.5897 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
3 44 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 13 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 26 1 0 0 0 0
14 20 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
4.2 InChI
InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)
4.3 InChIKey
YTKUWDBFDASYHO-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O
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)
