(2S)-1-methyl-N-[[2-[methyl-(phenylmethyl)amino]pyridin-1-ium-3-yl]methyl]azepan-1-ium-2-carboxamide

Systemtic Name: (2S)-1-methyl-N-[[2-[methyl-(phenylmethyl)amino]pyridin-1-ium-3-yl]methyl]azepan-1-ium-2-carboxamide Openeye Name: (2S)-N-[[2-[benzyl(methyl)amino]pyridin-1-ium-3-yl]methyl]-1-methyl-azepan-1-ium-2-carboxamide CAS Name: (2S)-1-methyl-N-[[2-[methyl-(phenylmethyl)amino]-3-pyridin-1-iumyl]methyl]-2-azepan-1-iumcarboxamide IUPAC Name: (2S)-N-[[2-[benzyl(methyl)amino]pyridin-1-ium-3-yl]methyl]-1-methylazepan-1-ium-2-carboxamide Traditional Name: (2S)-N-[[2-[benzyl(methyl)amino]pyridin-1-ium-3-yl]methyl]-1-methyl-azepan-1-ium-2-carboxamide Formula: C22H32N4O+2 MolecularWeight: 368.51568

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCCCC1C(=O)NCC2=C([NH+]=CC=C2)N(C)CC3=CC=CC=C3

Isomeric SMILES

C[NH+]1CCCCC[C@H]1C(=O)NCC2=C([NH+]=CC=C2)N(C)CC3=CC=CC=C3

InChI

InChI=1S/C22H30N4O/c1-25-15-8-4-7-13-20(25)22(27)24-16-19-12-9-14-23-21(19)26(2)17-18-10-5-3-6-11-18/h3,5-6,9-12,14,20H,4,7-8,13,15-17H2,1-2H3,(H,24,27)/p+2/t20-/m0/s1