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

Systemtic Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)carbonyl]benzenecarbonitrile Openeye Name: 3-(4-methyl-1,4-diazepan-4-ium-1-carbonyl)benzonitrile CAS Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)-oxomethyl]benzonitrile IUPAC Name: 3-(4-methyl-1,4-diazepan-4-ium-1-carbonyl)benzonitrile Traditional Name: 3-(4-methyl-1,4-diazepan-4-ium-1-carbonyl)benzonitrile Formula: C14H18N3O+ MolecularWeight: 244.31222

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)C(=O)C2=CC=CC(=C2)C#N

Isomeric SMILES

C[NH+]1CCCN(CC1)C(=O)C2=CC=CC(=C2)C#N

InChI

InChI=1S/C14H17N3O/c1-16-6-3-7-17(9-8-16)14(18)13-5-2-4-12(10-13)11-15/h2,4-5,10H,3,6-9H2,1H3/p+1