4-[(3-methylphenyl)methyl]-1-[(3S)-1-pyridin-1-ium-2-ylpiperidin-3-yl]carbonyl-1,4-diazepan-5-one

Systemtic Name: 4-[(3-methylphenyl)methyl]-1-[(3S)-1-pyridin-1-ium-2-ylpiperidin-3-yl]carbonyl-1,4-diazepan-5-one Openeye Name: 4-(m-tolylmethyl)-1-[(3S)-1-pyridin-1-ium-2-ylpiperidine-3-carbonyl]-1,4-diazepan-5-one CAS Name: 4-[(3-methylphenyl)methyl]-1-[oxo-[(3S)-1-(2-pyridin-1-iumyl)-3-piperidinyl]methyl]-1,4-diazepan-5-one IUPAC Name: 4-[(3-methylphenyl)methyl]-1-[(3S)-1-pyridin-1-ium-2-ylpiperidine-3-carbonyl]-1,4-diazepan-5-one Traditional Name: 4-(3-methylbenzyl)-1-[(3S)-1-pyridin-1-ium-2-ylnipecotoyl]-1,4-diazepan-5-one Formula: C24H31N4O2+ MolecularWeight: 407.52854

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2CCN(CCC2=O)C(=O)C3CCCN(C3)C4=CC=CC=[NH+]4

Isomeric SMILES

CC1=CC(=CC=C1)CN2CCN(CCC2=O)C(=O)[C@H]3CCCN(C3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C24H30N4O2/c1-19-6-4-7-20(16-19)17-28-15-14-26(13-10-23(28)29)24(30)21-8-5-12-27(18-21)22-9-2-3-11-25-22/h2-4,6-7,9,11,16,21H,5,8,10,12-15,17-18H2,1H3/p+1/t21-/m0/s1