2-[1-[[4-(2-azanyl-7-chloranyl-quinolin-4-yl)piperazin-1-yl]carbonylamino]-2-oxidanylidene-azepan-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[1-[[4-(2-azanyl-7-chloranyl-quinolin-4-yl)piperazin-1-yl]carbonylamino]-2-oxidanylidene-azepan-1-ium-1-yl]ethanoic acid Openeye Name: 2-[1-[[4-(2-amino-7-chloro-4-quinolyl)piperazine-1-carbonyl]amino]-2-oxo-azepan-1-ium-1-yl]acetic acid CAS Name: 2-[1-[[[4-(2-amino-7-chloro-4-quinolinyl)-1-piperazinyl]-oxomethyl]amino]-2-oxo-1-azepan-1-iumyl]acetic acid IUPAC Name: 2-[1-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-ium-1-yl]acetic acid Traditional Name: 2-[1-[[4-(2-amino-7-chloro-4-quinolyl)piperazine-1-carbonyl]amino]-2-keto-azepan-1-ium-1-yl]acetic acid Formula: C22H28ClN6O4+ MolecularWeight: 475.94852

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)[N+](CC1)(CC(=O)O)NC(=O)N2CCN(CC2)C3=CC(=NC4=C3C=CC(=C4)Cl)N

Isomeric SMILES

C1CCC(=O)[N+](CC1)(CC(=O)O)NC(=O)N2CCN(CC2)C3=CC(=NC4=C3C=CC(=C4)Cl)N

InChI

InChI=1S/C22H27ClN6O4/c23-15-5-6-16-17(12-15)25-19(24)13-18(16)27-7-9-28(10-8-27)22(33)26-29(14-21(31)32)11-3-1-2-4-20(29)30/h5-6,12-13H,1-4,7-11,14H2,(H3-,24,25,26,31,32,33)/p+1