N1,N4-bis[4-[(1-butylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N1,N4-bis[4-[(1-butylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-[(1-butylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-[[(1-butyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-[(1-butylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(1-butylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C54H56N6O10S2 MolecularWeight: 1013.18664

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[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=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[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/C40H40N6O4.2C7H8O3S/c1-3-5-23-45-25-7-9-35(27-45)43-39(49)31-15-19-33(20-16-31)41-37(47)29-11-13-30(14-12-29)38(48)42-34-21-17-32(18-22-34)40(50)44-36-10-8-26-46(28-36)24-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-22,25-28H,3-6,23-24H2,1-2H3,(H2-2,41,42,43,44,47,48,49,50);2*2-5H,1H3,(H,8,9,10)