N2,N5-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N2,N5-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N2,N5-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate CAS Name: N2,N5-bis(1-butyl-6-quinolin-1-iumyl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis(1-butylquinolin-1-ium-6-yl)isocinchomeronamide ditosylate Formula: C47H49N5O8S2 MolecularWeight: 876.05066

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CN=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CN=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C33H33N5O2.2C7H8O3S/c1-3-5-17-37-19-7-9-24-21-27(12-15-30(24)37)35-32(39)26-11-14-29(34-23-26)33(40)36-28-13-16-31-25(22-28)10-8-20-38(31)18-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-16,19-23H,3-6,17-18H2,1-2H3;2*2-5H,1H3,(H,8,9,10)