1-[4-[[5-(dimethylamino)-1,3-dimethyl-benzimidazol-1-ium-2-yl]diazenyl]phenyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[4-[[5-(dimethylamino)-1,3-dimethyl-benzimidazol-1-ium-2-yl]diazenyl]phenyl]piperidine-3-carboxylic acid Openeye Name: 1-[4-[5-(dimethylamino)-1,3-dimethyl-benzimidazol-1-ium-2-yl]azophenyl]piperidine-3-carboxylic acid CAS Name: 1-[4-[[5-(dimethylamino)-1,3-dimethyl-2-benzimidazol-1-iumyl]azo]phenyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[4-[[5-(dimethylamino)-1,3-dimethylbenzimidazol-1-ium-2-yl]diazenyl]phenyl]piperidine-3-carboxylic acid Traditional Name: 1-[4-[5-(dimethylamino)-1,3-dimethyl-benzimidazol-1-ium-2-yl]azophenyl]nipecotic acid Formula: C23H29N6O2+ MolecularWeight: 421.51536

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=CC(=C2)N(C)C)[N+](=C1N=NC3=CC=C(C=C3)N4CCCC(C4)C(=O)O)C

Isomeric SMILES

CN1C2=C(C=CC(=C2)N(C)C)[N+](=C1N=NC3=CC=C(C=C3)N4CCCC(C4)C(=O)O)C

InChI

InChI=1S/C23H28N6O2/c1-26(2)19-11-12-20-21(14-19)28(4)23(27(20)3)25-24-17-7-9-18(10-8-17)29-13-5-6-16(15-29)22(30)31/h7-12,14,16H,5-6,13,15H2,1-4H3/p+1