1-(2,4-dimethylphenyl)-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-pyrrole-3-carbonitrile

Systemtic Name: 1-(2,4-dimethylphenyl)-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-pyrrole-3-carbonitrile Openeye Name: 2-(4-benzylpiperazin-4-ium-1-carbonyl)-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile CAS Name: 1-(2,4-dimethylphenyl)-2-[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]-3-pyrrolecarbonitrile IUPAC Name: 2-(4-benzylpiperazin-4-ium-1-carbonyl)-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile Traditional Name: 2-(4-benzylpiperazin-4-ium-1-carbonyl)-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile Formula: C25H27N4O+ MolecularWeight: 399.50808

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N2C=CC(=C2C(=O)N3CC[NH+](CC3)CC4=CC=CC=C4)C#N)C

Isomeric SMILES

CC1=CC(=C(C=C1)N2C=CC(=C2C(=O)N3CC[NH+](CC3)CC4=CC=CC=C4)C#N)C

InChI

InChI=1S/C25H26N4O/c1-19-8-9-23(20(2)16-19)29-11-10-22(17-26)24(29)25(30)28-14-12-27(13-15-28)18-21-6-4-3-5-7-21/h3-11,16H,12-15,18H2,1-2H3/p+1