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

Systemtic Name: N1,N4-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-[oxo-[(1-pentyl-3-pyridin-1-iumyl)amino]methyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(1-amylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C56H60N6O10S2 MolecularWeight: 1041.2398

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC[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)CCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCC[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)CCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C42H44N6O4.2C7H8O3S/c1-3-5-7-25-47-27-9-11-37(29-47)45-41(51)33-17-21-35(22-18-33)43-39(49)31-13-15-32(16-14-31)40(50)44-36-23-19-34(20-24-36)42(52)46-38-12-10-28-48(30-38)26-8-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h9-24,27-30H,3-8,25-26H2,1-2H3,(H2-2,43,44,45,46,49,50,51,52);2*2-5H,1H3,(H,8,9,10)