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

Systemtic Name: 3-[2-[2-[ethanoyl(phenyl)amino]ethenyl]-6-ethoxycarbonyl-3-ethyl-benzimidazol-3-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[2-[2-(N-acetylanilino)vinyl]-6-ethoxycarbonyl-3-ethyl-benzimidazol-3-ium-1-yl]propane-1-sulfonate CAS Name: 3-[2-[2-(N-acetylanilino)ethenyl]-6-ethoxycarbonyl-3-ethyl-1-benzimidazol-3-iumyl]-1-propanesulfonate IUPAC Name: 3-[2-[2-(N-acetylanilino)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[2-[2-(N-acetylanilino)vinyl]-6-carbethoxy-3-ethyl-benzimidazol-3-ium-1-yl]propane-1-sulfonate Formula: C25H29N3O6S MolecularWeight: 499.57926

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H29N3O6S/c1-4-26-22-13-12-20(25(30)34-5-2)18-23(22)28(15-9-17-35(31,32)33)24(26)14-16-27(19(3)29)21-10-7-6-8-11-21/h6-8,10-14,16,18H,4-5,9,15,17H2,1-3H3