3-[3-ethyl-2-methyl-6-(phenylcarbamoyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[3-ethyl-2-methyl-6-(phenylcarbamoyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[3-ethyl-2-methyl-6-(phenylcarbamoyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate CAS Name: 3-[6-[anilino(oxo)methyl]-3-ethyl-2-methyl-1-benzimidazol-3-iumyl]-1-propanesulfonate IUPAC Name: 3-[3-ethyl-2-methyl-6-(phenylcarbamoyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[3-ethyl-2-methyl-6-(phenylcarbamoyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate Formula: C20H23N3O4S MolecularWeight: 401.47932

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)NC3=CC=CC=C3)CCCS(=O)(=O)[O-])C

Isomeric SMILES

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)NC3=CC=CC=C3)CCCS(=O)(=O)[O-])C

InChI

InChI=1S/C20H23N3O4S/c1-3-22-15(2)23(12-7-13-28(25,26)27)19-14-16(10-11-18(19)22)20(24)21-17-8-5-4-6-9-17/h4-6,8-11,14H,3,7,12-13H2,1-2H3,(H-,21,24,25,26,27)