[5-chloranyl-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]quinolin-8-yl] 3-nitrobenzoate

Systemtic Name: [5-chloranyl-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]quinolin-8-yl] 3-nitrobenzoate Openeye Name: [5-chloro-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-quinolyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [5-chloro-7-[(4-methyl-1-piperazine-1,4-diiumyl)methyl]-8-quinolinyl] ester IUPAC Name: [5-chloro-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]quinolin-8-yl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [5-chloro-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-quinolyl] ester Formula: C22H23ClN4O4+2 MolecularWeight: 442.89542

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CC[NH+](CC1)CC2=CC(=C3C=CC=NC3=C2OC(=O)C4=CC(=CC=C4)[N+](=O)[O-])Cl

Isomeric SMILES

C[NH+]1CC[NH+](CC1)CC2=CC(=C3C=CC=NC3=C2OC(=O)C4=CC(=CC=C4)[N+](=O)[O-])Cl

InChI

InChI=1S/C22H21ClN4O4/c1-25-8-10-26(11-9-25)14-16-13-19(23)18-6-3-7-24-20(18)21(16)31-22(28)15-4-2-5-17(12-15)27(29)30/h2-7,12-13H,8-11,14H2,1H3/p+2