4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-3-oxidanylidene-propyl]benzenecarbonitrile

Systemtic Name: 4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-3-oxidanylidene-propyl]benzenecarbonitrile Openeye Name: 4-[3-[4-(o-tolylmethyl)-1,4-diazepan-4-ium-1-yl]-3-oxo-propyl]benzonitrile CAS Name: 4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-3-oxopropyl]benzonitrile IUPAC Name: 4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-3-oxopropyl]benzonitrile Traditional Name: 4-[3-keto-3-[4-(2-methylbenzyl)-1,4-diazepan-4-ium-1-yl]propyl]benzonitrile Formula: C23H28N3O+ MolecularWeight: 362.48792

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCCN(CC2)C(=O)CCC3=CC=C(C=C3)C#N

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCCN(CC2)C(=O)CCC3=CC=C(C=C3)C#N

InChI

InChI=1S/C23H27N3O/c1-19-5-2-3-6-22(19)18-25-13-4-14-26(16-15-25)23(27)12-11-20-7-9-21(17-24)10-8-20/h2-3,5-10H,4,11-16,18H2,1H3/p+1