4-[2-(azepan-1-ium-1-ylmethyl)pyrrol-1-yl]benzenecarbonitrile

Systemtic Name: 4-[2-(azepan-1-ium-1-ylmethyl)pyrrol-1-yl]benzenecarbonitrile Openeye Name: 4-[2-(azepan-1-ium-1-ylmethyl)pyrrol-1-yl]benzonitrile CAS Name: 4-[2-(1-azepan-1-iumylmethyl)-1-pyrrolyl]benzonitrile IUPAC Name: 4-[2-(azepan-1-ium-1-ylmethyl)pyrrol-1-yl]benzonitrile Traditional Name: 4-[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=C(C=C3)C#N

Isomeric SMILES

C1CCC[NH+](CC1)CC2=CC=CN2C3=CC=C(C=C3)C#N

InChI

InChI=1S/C18H21N3/c19-14-16-7-9-17(10-8-16)21-13-5-6-18(21)15-20-11-3-1-2-4-12-20/h5-10,13H,1-4,11-12,15H2/p+1