3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]carbonyl]benzenecarbonitrile

Systemtic Name: 3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]carbonyl]benzenecarbonitrile Openeye Name: 3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-carbonyl]benzonitrile CAS Name: 3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-oxomethyl]benzonitrile IUPAC Name: 3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-carbonyl]benzonitrile Traditional Name: 3-(4-p-anisyl-1,4-diazepan-4-ium-1-carbonyl)benzonitrile Formula: C21H24N3O2+ MolecularWeight: 350.43416

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)C3=CC=CC(=C3)C#N

Isomeric SMILES

COC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)C3=CC=CC(=C3)C#N

InChI

InChI=1S/C21H23N3O2/c1-26-20-8-6-17(7-9-20)16-23-10-3-11-24(13-12-23)21(25)19-5-2-4-18(14-19)15-22/h2,4-9,14H,3,10-13,16H2,1H3/p+1