N1,N4-bis[1-(2-methoxyethyl)quinolin-1-ium-6-yl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N1,N4-bis[1-(2-methoxyethyl)quinolin-1-ium-6-yl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[1-(2-methoxyethyl)quinolin-1-ium-6-yl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[1-(2-methoxyethyl)-6-quinolin-1-iumyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[1-(2-methoxyethyl)quinolin-1-ium-6-yl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[1-(2-methoxyethyl)quinolin-1-ium-6-yl]terephthalamide ditosylate Formula: C46H46N4O10S2 MolecularWeight: 879.00824

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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-].COCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCOC

Isomeric SMILES

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

InChI

InChI=1S/C32H30N4O4.2C7H8O3S/c1-39-19-17-35-15-3-5-25-21-27(11-13-29(25)35)33-31(37)23-7-9-24(10-8-23)32(38)34-28-12-14-30-26(22-28)6-4-16-36(30)18-20-40-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-16,21-22H,17-20H2,1-2H3;2*2-5H,1H3,(H,8,9,10)