(Z)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile

Systemtic Name: (Z)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile Openeye Name: (Z)-3-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile CAS Name: (Z)-3-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]-3-(3-nitrophenyl)-2-propenenitrile IUPAC Name: (Z)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile Traditional Name: (Z)-3-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)acrylonitrile Formula: C21H23N4O2+ MolecularWeight: 363.43292

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=CC#N)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)/C(=C\C#N)/C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O2/c1-17-4-2-5-18(14-17)16-23-10-12-24(13-11-23)21(8-9-22)19-6-3-7-20(15-19)25(26)27/h2-8,14-15H,10-13,16H2,1H3/p+1/b21-8-