4-[1-(4-chloranyl-2,6-dinitro-phenyl)butan-2-yl]quinolin-1-ium; ethanesulfonate

Systemtic Name: 4-[1-(4-chloranyl-2,6-dinitro-phenyl)butan-2-yl]quinolin-1-ium; ethanesulfonate Openeye Name: 4-[1-[(4-chloro-2,6-dinitro-phenyl)methyl]propyl]quinolin-1-ium; ethanesulfonate CAS Name: 4-[1-(4-chloro-2,6-dinitrophenyl)butan-2-yl]quinolin-1-ium; ethanesulfonate IUPAC Name: 4-[1-(4-chloro-2,6-dinitrophenyl)butan-2-yl]quinolin-1-ium; ethanesulfonate Traditional Name: 4-[1-(4-chloro-2,6-dinitro-benzyl)propyl]quinolin-1-ium esylate Formula: C21H22ClN3O7S MolecularWeight: 495.93328

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC1=C(C=C(C=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C2=CC=[NH+]C3=CC=CC=C23.CCS(=O)(=O)[O-]

Isomeric SMILES

CCC(CC1=C(C=C(C=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C2=CC=[NH+]C3=CC=CC=C23.CCS(=O)(=O)[O-]

InChI

InChI=1S/C19H16ClN3O4.C2H6O3S/c1-2-12(14-7-8-21-17-6-4-3-5-15(14)17)9-16-18(22(24)25)10-13(20)11-19(16)23(26)27;1-2-6(3,4)5/h3-8,10-12H,2,9H2,1H3;2H2,1H3,(H,3,4,5)