2-[2-(azepan-1-ium-1-ylmethyl)pyrrol-1-yl]benzenecarbonitrile

Systemtic Name: 2-[2-(azepan-1-ium-1-ylmethyl)pyrrol-1-yl]benzenecarbonitrile Openeye Name: 2-[2-(azepan-1-ium-1-ylmethyl)pyrrol-1-yl]benzonitrile CAS Name: 2-[2-(1-azepan-1-iumylmethyl)-1-pyrrolyl]benzonitrile IUPAC Name: 2-[2-(azepan-1-ium-1-ylmethyl)pyrrol-1-yl]benzonitrile Traditional Name: 2-[2-(azepan-1-ium-1-ylmethyl)pyrrol-1-yl]benzonitrile Formula: C18H22N3+ MolecularWeight: 280.38738

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=CC=CN2C3=CC=CC=C3C#N

Isomeric SMILES

C1CCC[NH+](CC1)CC2=CC=CN2C3=CC=CC=C3C#N

InChI

InChI=1S/C18H21N3/c19-14-16-8-3-4-10-18(16)21-13-7-9-17(21)15-20-11-5-1-2-6-12-20/h3-4,7-10,13H,1-2,5-6,11-12,15H2/p+1