(3S)-3-(azepan-1-ium-1-ylmethyl)-1-[(3-methylphenyl)methyl]-3-oxidanyl-piperidin-2-one

Systemtic Name: (3S)-3-(azepan-1-ium-1-ylmethyl)-1-[(3-methylphenyl)methyl]-3-oxidanyl-piperidin-2-one Openeye Name: (3S)-3-(azepan-1-ium-1-ylmethyl)-3-hydroxy-1-(m-tolylmethyl)piperidin-2-one CAS Name: (3S)-3-(1-azepan-1-iumylmethyl)-3-hydroxy-1-[(3-methylphenyl)methyl]-2-piperidinone IUPAC Name: (3S)-3-(azepan-1-ium-1-ylmethyl)-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one Traditional Name: (3S)-3-(azepan-1-ium-1-ylmethyl)-3-hydroxy-1-(3-methylbenzyl)-2-piperidone Formula: C20H31N2O2+ MolecularWeight: 331.47234

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2CCCC(C2=O)(C[NH+]3CCCCCC3)O

Isomeric SMILES

CC1=CC(=CC=C1)CN2CCC[C@@](C2=O)(C[NH+]3CCCCCC3)O

InChI

InChI=1S/C20H30N2O2/c1-17-8-6-9-18(14-17)15-22-13-7-10-20(24,19(22)23)16-21-11-4-2-3-5-12-21/h6,8-9,14,24H,2-5,7,10-13,15-16H2,1H3/p+1/t20-/m0/s1