2-(azepan-1-ium-1-ylmethyl)-1-(4-methylphenyl)butan-1-one chloride

Systemtic Name: 2-(azepan-1-ium-1-ylmethyl)-1-(4-methylphenyl)butan-1-one chloride Openeye Name: 2-(azepan-1-ium-1-ylmethyl)-1-(p-tolyl)butan-1-one chloride CAS Name: 2-(1-azepan-1-iumylmethyl)-1-(4-methylphenyl)-1-butanone chloride IUPAC Name: 2-(azepan-1-ium-1-ylmethyl)-1-(4-methylphenyl)butan-1-one chloride Traditional Name: 2-(azepan-1-ium-1-ylmethyl)-1-(p-tolyl)butan-1-one chloride Formula: C18H28ClNO MolecularWeight: 309.87402

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C[NH+]1CCCCCC1)C(=O)C2=CC=C(C=C2)C.[Cl-]

Isomeric SMILES

CCC(C[NH+]1CCCCCC1)C(=O)C2=CC=C(C=C2)C.[Cl-]

InChI

InChI=1S/C18H27NO.ClH/c1-3-16(14-19-12-6-4-5-7-13-19)18(20)17-10-8-15(2)9-11-17;/h8-11,16H,3-7,12-14H2,1-2H3;1H