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

Systemtic Name: 2-[1-[[4-(7-chloranylquinolin-4-yl)piperazin-1-yl]carbonylamino]-2-oxidanylidene-azepan-1-ium-1-yl]ethanoic acid Openeye Name: 2-[1-[[4-(7-chloro-4-quinolyl)piperazine-1-carbonyl]amino]-2-oxo-azepan-1-ium-1-yl]acetic acid CAS Name: 2-[1-[[[4-(7-chloro-4-quinolinyl)-1-piperazinyl]-oxomethyl]amino]-2-oxo-1-azepan-1-iumyl]acetic acid IUPAC Name: 2-[1-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-ium-1-yl]acetic acid Traditional Name: 2-[1-[[4-(7-chloro-4-quinolyl)piperazine-1-carbonyl]amino]-2-keto-azepan-1-ium-1-yl]acetic acid Formula: C22H27ClN5O4+ MolecularWeight: 460.93388

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)[N+](CC1)(CC(=O)O)NC(=O)N2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl

Isomeric SMILES

C1CCC(=O)[N+](CC1)(CC(=O)O)NC(=O)N2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl

InChI

InChI=1S/C22H26ClN5O4/c23-16-5-6-17-18(14-16)24-8-7-19(17)26-9-11-27(12-10-26)22(32)25-28(15-21(30)31)13-3-1-2-4-20(28)29/h5-8,14H,1-4,9-13,15H2,(H-,25,30,31,32)/p+1