3-(3-ethyl-6-methoxycarbonyl-2-methyl-benzimidazol-3-ium-1-yl)propane-1-sulfonic acid

Systemtic Name: 3-(3-ethyl-6-methoxycarbonyl-2-methyl-benzimidazol-3-ium-1-yl)propane-1-sulfonic acid Openeye Name: 3-(3-ethyl-6-methoxycarbonyl-2-methyl-benzimidazol-3-ium-1-yl)propane-1-sulfonic acid CAS Name: 3-(3-ethyl-6-methoxycarbonyl-2-methyl-1-benzimidazol-3-iumyl)-1-propanesulfonic acid IUPAC Name: 3-(3-ethyl-6-methoxycarbonyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonic acid Traditional Name: 3-(6-carbomethoxy-3-ethyl-2-methyl-benzimidazol-3-ium-1-yl)propane-1-sulfonic acid Formula: C15H21N2O5S+ MolecularWeight: 341.40264

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H20N2O5S/c1-4-16-11(2)17(8-5-9-23(19,20)21)14-10-12(15(18)22-3)6-7-13(14)16/h6-7,10H,4-5,8-9H2,1-3H3/p+1