5-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-8-nitro-isoquinoline

Systemtic Name: 5-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-8-nitro-isoquinoline Openeye Name: 5-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]-8-nitro-isoquinoline CAS Name: 5-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]-8-nitroisoquinoline IUPAC Name: 5-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-8-nitroisoquinoline Traditional Name: 5-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]-8-nitro-isoquinoline Formula: C21H23N4O2+ MolecularWeight: 363.43292

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

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