4-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]carbonyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]carbonyl]benzenecarbonitrile Openeye Name: 4-[4-(p-tolylmethyl)-1,4-diazepan-4-ium-1-carbonyl]benzonitrile CAS Name: 4-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-oxomethyl]benzonitrile IUPAC Name: 4-[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-carbonyl]benzonitrile Traditional Name: 4-[4-(4-methylbenzyl)-1,4-diazepan-4-ium-1-carbonyl]benzonitrile Formula: C21H24N3O+ MolecularWeight: 334.43476

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)C3=CC=C(C=C3)C#N

Isomeric SMILES

CC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)C3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H23N3O/c1-17-3-5-19(6-4-17)16-23-11-2-12-24(14-13-23)21(25)20-9-7-18(15-22)8-10-20/h3-10H,2,11-14,16H2,1H3/p+1