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

Systemtic Name: N2,N5-bis(1-methylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N2,N5-bis(1-methylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate CAS Name: N2,N5-bis(1-methyl-6-quinolin-1-iumyl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 2-N,5-N-bis(1-methylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis(1-methylquinolin-1-ium-6-yl)isocinchomeronamide ditosylate Formula: C41H37N5O8S2 MolecularWeight: 791.89118

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H21N5O2.2C7H8O3S/c1-31-13-3-5-18-15-21(8-11-24(18)31)29-26(33)20-7-10-23(28-17-20)27(34)30-22-9-12-25-19(16-22)6-4-14-32(25)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-17H,1-2H3;2*2-5H,1H3,(H,8,9,10)