7-(3-methylpiperazin-1-ium-1-ylidene)-6-nitro-1-(4-nitrophenyl)-4-oxidanylidene-4aH-quinoline-3-carboxylic acid

Systemtic Name: 7-(3-methylpiperazin-1-ium-1-ylidene)-6-nitro-1-(4-nitrophenyl)-4-oxidanylidene-4aH-quinoline-3-carboxylic acid Openeye Name: 7-(3-methylpiperazin-1-ium-1-ylidene)-6-nitro-1-(4-nitrophenyl)-4-oxo-4aH-quinoline-3-carboxylic acid CAS Name: 7-(3-methyl-1-piperazin-1-iumylidene)-6-nitro-1-(4-nitrophenyl)-4-oxo-4aH-quinoline-3-carboxylic acid IUPAC Name: 7-(3-methylpiperazin-1-ium-1-ylidene)-6-nitro-1-(4-nitrophenyl)-4-oxo-4aH-quinoline-3-carboxylic acid Traditional Name: 4-keto-7-(3-methylpiperazin-1-ium-1-ylidene)-6-nitro-1-(4-nitrophenyl)-4aH-quinoline-3-carboxylic acid Formula: C21H20N5O7+ MolecularWeight: 454.4128

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Descriptors Computed from Structure

Canonical SMILES:

CC1C[N+](=C2C=C3C(C=C2[N+](=O)[O-])C(=O)C(=CN3C4=CC=C(C=C4)[N+](=O)[O-])C(=O)O)CCN1

Isomeric SMILES

CC1C[N+](=C2C=C3C(C=C2[N+](=O)[O-])C(=O)C(=CN3C4=CC=C(C=C4)[N+](=O)[O-])C(=O)O)CCN1

InChI

InChI=1S/C21H19N5O7/c1-12-10-23(7-6-22-12)18-9-17-15(8-19(18)26(32)33)20(27)16(21(28)29)11-24(17)13-2-4-14(5-3-13)25(30)31/h2-5,8-9,11-12,15,22H,6-7,10H2,1H3/p+1