N1,N4-bis(1-methylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N1,N4-bis(1-methylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis(1-methylquinolin-1-ium-6-yl)terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis(1-methyl-6-quinolin-1-iumyl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis(1-methylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis(1-methylquinolin-1-ium-6-yl)terephthalamide ditosylate Formula: C42H38N4O8S2 MolecularWeight: 790.90312

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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=CC=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=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)C

InChI

InChI=1S/C28H22N4O2.2C7H8O3S/c1-31-15-3-5-21-17-23(11-13-25(21)31)29-27(33)19-7-9-20(10-8-19)28(34)30-24-12-14-26-22(18-24)6-4-16-32(26)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-18H,1-2H3;2*2-5H,1H3,(H,8,9,10)