3-[6-(1,3-benzothiazol-2-yl)-2-methyl-3-phenyl-benzimidazol-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[6-(1,3-benzothiazol-2-yl)-2-methyl-3-phenyl-benzimidazol-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[6-(1,3-benzothiazol-2-yl)-2-methyl-3-phenyl-benzimidazol-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[6-(1,3-benzothiazol-2-yl)-2-methyl-3-phenyl-1-benzimidazol-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[6-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[6-(1,3-benzothiazol-2-yl)-2-methyl-3-phenyl-benzimidazol-1-ium-1-yl]propane-1-sulfonate Formula: C24H21N3O3S2 MolecularWeight: 463.57184

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(N1C3=CC=CC=C3)C=CC(=C2)C4=NC5=CC=CC=C5S4)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=[N+](C2=C(N1C3=CC=CC=C3)C=CC(=C2)C4=NC5=CC=CC=C5S4)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C24H21N3O3S2/c1-17-26(14-7-15-32(28,29)30)22-16-18(24-25-20-10-5-6-11-23(20)31-24)12-13-21(22)27(17)19-8-3-2-4-9-19/h2-6,8-13,16H,7,14-15H2,1H3