ethyl 4-[7-chloranyl-3-[[cyclopropyl(2-thiophen-3-ylethanoyl)amino]methyl]quinolin-1-ium-2-yl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[7-chloranyl-3-[[cyclopropyl(2-thiophen-3-ylethanoyl)amino]methyl]quinolin-1-ium-2-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[7-chloro-3-[[cyclopropyl-[2-(3-thienyl)acetyl]amino]methyl]quinolin-1-ium-2-yl]piperazine-1-carboxylate CAS Name: 4-[7-chloro-3-[[cyclopropyl-[1-oxo-2-(3-thiophenyl)ethyl]amino]methyl]-2-quinolin-1-iumyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-1-ium-2-yl]piperazine-1-carboxylate Traditional Name: 4-[7-chloro-3-[[cyclopropyl-[2-(3-thienyl)acetyl]amino]methyl]quinolin-1-ium-2-yl]piperazine-1-carboxylic acid ethyl ester Formula: C26H30ClN4O3S+ MolecularWeight: 514.0594

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2=C(C=C3C=CC(=CC3=[NH+]2)Cl)CN(C4CC4)C(=O)CC5=CSC=C5

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C2=C(C=C3C=CC(=CC3=[NH+]2)Cl)CN(C4CC4)C(=O)CC5=CSC=C5

InChI

InChI=1S/C26H29ClN4O3S/c1-2-34-26(33)30-10-8-29(9-11-30)25-20(14-19-3-4-21(27)15-23(19)28-25)16-31(22-5-6-22)24(32)13-18-7-12-35-17-18/h3-4,7,12,14-15,17,22H,2,5-6,8-11,13,16H2,1H3/p+1