3-(6-ethoxycarbonyl-3-ethyl-2-methyl-benzimidazol-3-ium-1-yl)propane-1-sulfonate

Systemtic Name: 3-(6-ethoxycarbonyl-3-ethyl-2-methyl-benzimidazol-3-ium-1-yl)propane-1-sulfonate Openeye Name: 3-(6-ethoxycarbonyl-3-ethyl-2-methyl-benzimidazol-3-ium-1-yl)propane-1-sulfonate CAS Name: 3-(6-ethoxycarbonyl-3-ethyl-2-methyl-1-benzimidazol-3-iumyl)-1-propanesulfonate IUPAC Name: 3-(6-ethoxycarbonyl-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate Traditional Name: 3-(6-carbethoxy-3-ethyl-2-methyl-benzimidazol-3-ium-1-yl)propane-1-sulfonate Formula: C16H22N2O5S MolecularWeight: 354.42128

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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

Isomeric SMILES

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

InChI

InChI=1S/C16H22N2O5S/c1-4-17-12(3)18(9-6-10-24(20,21)22)15-11-13(7-8-14(15)17)16(19)23-5-2/h7-8,11H,4-6,9-10H2,1-3H3