4-[[2-[(1S)-1-azaniumylpropyl]-5,6-dimethyl-benzimidazol-1-yl]methyl]benzoate

Systemtic Name: 4-[[2-[(1S)-1-azaniumylpropyl]-5,6-dimethyl-benzimidazol-1-yl]methyl]benzoate Openeye Name: 4-[[2-[(1S)-1-azaniumylpropyl]-5,6-dimethyl-benzimidazol-1-yl]methyl]benzoate CAS Name: 4-[[2-[(1S)-1-ammoniopropyl]-5,6-dimethyl-1-benzimidazolyl]methyl]benzoate IUPAC Name: 4-[[2-[(1S)-1-azaniumylpropyl]-5,6-dimethylbenzimidazol-1-yl]methyl]benzoate Traditional Name: 4-[[2-[(1S)-1-ammoniopropyl]-5,6-dimethyl-benzimidazol-1-yl]methyl]benzoate Formula: C20H23N3O2 MolecularWeight: 337.41552

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=NC2=C(N1CC3=CC=C(C=C3)C(=O)[O-])C=C(C(=C2)C)C)[NH3+]

Isomeric SMILES

CC[C@@H](C1=NC2=C(N1CC3=CC=C(C=C3)C(=O)[O-])C=C(C(=C2)C)C)[NH3+]

InChI

InChI=1S/C20H23N3O2/c1-4-16(21)19-22-17-9-12(2)13(3)10-18(17)23(19)11-14-5-7-15(8-6-14)20(24)25/h5-10,16H,4,11,21H2,1-3H3,(H,24,25)/t16-/m0/s1