1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-3-ium; 4-dodecylbenzenesulfonate

Systemtic Name: 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-3-ium; 4-dodecylbenzenesulfonate Openeye Name: 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-3-ium; 4-dodecylbenzenesulfonate CAS Name: 1-butyl-3-[[(2S)-2-pyrrolidinyl]methyl]benzimidazol-3-ium; 4-dodecylbenzenesulfonate IUPAC Name: 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-3-ium; 4-dodecylbenzenesulfonate Traditional Name: 1-butyl-3-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-3-ium; 4-laurylbesylate Formula: C34H53N3O3S MolecularWeight: 583.86792

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].CCCCN1C=[N+](C2=CC=CC=C21)CC3CCCN3

Isomeric SMILES

CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].CCCCN1C=[N+](C2=CC=CC=C21)C[C@@H]3CCCN3

InChI

InChI=1S/C18H30O3S.C16H24N3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;1-2-3-11-18-13-19(12-14-7-6-10-17-14)16-9-5-4-8-15(16)18/h13-16H,2-12H2,1H3,(H,19,20,21);4-5,8-9,13-14,17H,2-3,6-7,10-12H2,1H3/q;+1/p-1/t;14-/m.0/s1