methyl 3-cyclohexyl-4-(cyclohexylamino)-1-[(1S)-1-phenylethyl]benzimidazol-3-ium-5-carboxylate

Systemtic Name: methyl 3-cyclohexyl-4-(cyclohexylamino)-1-[(1S)-1-phenylethyl]benzimidazol-3-ium-5-carboxylate Openeye Name: methyl 3-cyclohexyl-4-(cyclohexylamino)-1-[(1S)-1-phenylethyl]benzimidazol-3-ium-5-carboxylate CAS Name: 3-cyclohexyl-4-(cyclohexylamino)-1-[(1S)-1-phenylethyl]-5-benzimidazol-3-iumcarboxylic acid methyl ester IUPAC Name: methyl 3-cyclohexyl-4-(cyclohexylamino)-1-[(1S)-1-phenylethyl]benzimidazol-3-ium-5-carboxylate Traditional Name: 3-cyclohexyl-4-(cyclohexylamino)-1-[(1S)-1-phenylethyl]benzimidazol-3-ium-5-carboxylic acid methyl ester Formula: C29H38N3O2+ MolecularWeight: 460.63092

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)N2C=[N+](C3=C2C=CC(=C3NC4CCCCC4)C(=O)OC)C5CCCCC5

Isomeric SMILES

C[C@@H](C1=CC=CC=C1)N2C=[N+](C3=C2C=CC(=C3NC4CCCCC4)C(=O)OC)C5CCCCC5

InChI

InChI=1S/C29H37N3O2/c1-21(22-12-6-3-7-13-22)31-20-32(24-16-10-5-11-17-24)28-26(31)19-18-25(29(33)34-2)27(28)30-23-14-8-4-9-15-23/h3,6-7,12-13,18-21,23-24H,4-5,8-11,14-17H2,1-2H3/p+1/t21-/m0/s1