3-(1,4-diazepan-1-ium-1-ylmethyl)benzenecarbonitrile

Systemtic Name: 3-(1,4-diazepan-1-ium-1-ylmethyl)benzenecarbonitrile Openeye Name: 3-(1,4-diazepan-1-ium-1-ylmethyl)benzonitrile CAS Name: 3-(1,4-diazepan-1-ium-1-ylmethyl)benzonitrile IUPAC Name: 3-(1,4-diazepan-1-ium-1-ylmethyl)benzonitrile Traditional Name: 3-(1,4-diazepan-1-ium-1-ylmethyl)benzonitrile Formula: C13H18N3+ MolecularWeight: 216.30212

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCC[NH+](C1)CC2=CC=CC(=C2)C#N

Isomeric SMILES

C1CNCC[NH+](C1)CC2=CC=CC(=C2)C#N

InChI

InChI=1S/C13H17N3/c14-10-12-3-1-4-13(9-12)11-16-7-2-5-15-6-8-16/h1,3-4,9,15H,2,5-8,11H2/p+1