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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=CC=C(C2=CC=CC=C21)CC3=C(C=C(C=C3[N+](=O)[O-])Cl)[N+](=O)[O-].CCS(=O)(=O)[O-]

Isomeric SMILES

CCC[N+]1=CC=C(C2=CC=CC=C21)CC3=C(C=C(C=C3[N+](=O)[O-])Cl)[N+](=O)[O-].CCS(=O)(=O)[O-]

InChI

InChI=1S/C19H17ClN3O4.C2H6O3S/c1-2-8-21-9-7-13(15-5-3-4-6-17(15)21)10-16-18(22(24)25)11-14(20)12-19(16)23(26)27;1-2-6(3,4)5/h3-7,9,11-12H,2,8,10H2,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1