(2S)-4-(6-ethoxycarbonyl-3-ethyl-2-methyl-benzimidazol-3-ium-1-yl)butane-2-sulfonic acid

Systemtic Name: (2S)-4-(6-ethoxycarbonyl-3-ethyl-2-methyl-benzimidazol-3-ium-1-yl)butane-2-sulfonic acid Openeye Name: (2S)-4-(6-ethoxycarbonyl-3-ethyl-2-methyl-benzimidazol-3-ium-1-yl)butane-2-sulfonic acid CAS Name: (2S)-4-(6-ethoxycarbonyl-3-ethyl-2-methyl-1-benzimidazol-3-iumyl)-2-butanesulfonic acid IUPAC Name: (2S)-4-(6-ethoxycarbonyl-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)butane-2-sulfonic acid Traditional Name: (2S)-4-(6-carbethoxy-3-ethyl-2-methyl-benzimidazol-3-ium-1-yl)butane-2-sulfonic acid Formula: C17H25N2O5S+ MolecularWeight: 369.4558

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)OCC)CCC(C)S(=O)(=O)O)C

Isomeric SMILES

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)OCC)CC[C@H](C)S(=O)(=O)O)C

InChI

InChI=1S/C17H24N2O5S/c1-5-18-13(4)19(10-9-12(3)25(21,22)23)16-11-14(7-8-15(16)18)17(20)24-6-2/h7-8,11-12H,5-6,9-10H2,1-4H3/p+1/t12-/m0/s1