2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-(phenylmethyl)pyrrol-2-yl]ethanamide

Systemtic Name: 2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-(phenylmethyl)pyrrol-2-yl]ethanamide Openeye Name: 2-(azepan-1-ium-1-yl)-N-(1-benzyl-3-cyano-4,5-dimethyl-pyrrol-2-yl)acetamide CAS Name: 2-(1-azepan-1-iumyl)-N-[3-cyano-4,5-dimethyl-1-(phenylmethyl)-2-pyrrolyl]acetamide IUPAC Name: 2-(azepan-1-ium-1-yl)-N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)acetamide Traditional Name: 2-(azepan-1-ium-1-yl)-N-(1-benzyl-3-cyano-4,5-dimethyl-pyrrol-2-yl)acetamide Formula: C22H29N4O+ MolecularWeight: 365.49186

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(C(=C1C#N)NC(=O)C[NH+]2CCCCCC2)CC3=CC=CC=C3)C

Isomeric SMILES

CC1=C(N(C(=C1C#N)NC(=O)C[NH+]2CCCCCC2)CC3=CC=CC=C3)C

InChI

InChI=1S/C22H28N4O/c1-17-18(2)26(15-19-10-6-5-7-11-19)22(20(17)14-23)24-21(27)16-25-12-8-3-4-9-13-25/h5-7,10-11H,3-4,8-9,12-13,15-16H2,1-2H3,(H,24,27)/p+1