3-[6-decoxycarbonyl-2-[(E)-2-[ethanoyl(phenyl)amino]ethenyl]-3-ethyl-benzimidazol-3-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[6-decoxycarbonyl-2-[(E)-2-[ethanoyl(phenyl)amino]ethenyl]-3-ethyl-benzimidazol-3-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-(N-acetylanilino)vinyl]-6-decoxycarbonyl-3-ethyl-benzimidazol-3-ium-1-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-6-[decoxy(oxo)methyl]-3-ethyl-1-benzimidazol-3-iumyl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-6-decoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-(N-acetylanilino)vinyl]-6-decoxycarbonyl-3-ethyl-benzimidazol-3-ium-1-yl]propane-1-sulfonate Formula: C33H45N3O6S MolecularWeight: 611.7919

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCOC(=O)C1=CC2=C(C=C1)[N+](=C(N2CCCS(=O)(=O)[O-])C=CN(C3=CC=CC=C3)C(=O)C)CC

Isomeric SMILES

CCCCCCCCCCOC(=O)C1=CC2=C(C=C1)[N+](=C(N2CCCS(=O)(=O)[O-])/C=C/N(C3=CC=CC=C3)C(=O)C)CC

InChI

InChI=1S/C33H45N3O6S/c1-4-6-7-8-9-10-11-15-24-42-33(38)28-19-20-30-31(26-28)36(22-16-25-43(39,40)41)32(34(30)5-2)21-23-35(27(3)37)29-17-13-12-14-18-29/h12-14,17-21,23,26H,4-11,15-16,22,24-25H2,1-3H3