N1,N4-bis[1-(2-methoxyethyl)quinolin-1-ium-7-yl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N1,N4-bis[1-(2-methoxyethyl)quinolin-1-ium-7-yl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[1-(2-methoxyethyl)quinolin-1-ium-7-yl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[1-(2-methoxyethyl)-7-quinolin-1-iumyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[1-(2-methoxyethyl)quinolin-1-ium-7-yl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[1-(2-methoxyethyl)quinolin-1-ium-7-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=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=CC=[N+]5CCOC)C=C4

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=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=CC=[N+]5CCOC)C=C4

InChI

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