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

Systemtic Name: 2-azanyl-N1,N4-bis[3-azanyl-4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: 2-amino-N1,N4-bis[3-amino-4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: 2-amino-N1,N4-bis[3-amino-4-[oxo-[(1-propyl-3-pyridin-1-iumyl)amino]methyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 2-amino-1-N,4-N-bis[3-amino-4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: 2-amino-N,N'-bis[3-amino-4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C52H55N9O10S2 MolecularWeight: 1030.1774

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=CC=CC(=C1)NC(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC(=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CCC)N)N)N.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCC[N+]1=CC=CC(=C1)NC(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC(=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CCC)N)N)N.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C38H39N9O4.2C7H8O3S/c1-3-15-46-17-5-7-27(22-46)44-37(50)30-13-10-25(20-33(30)40)42-35(48)24-9-12-29(32(39)19-24)36(49)43-26-11-14-31(34(41)21-26)38(51)45-28-8-6-18-47(23-28)16-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-14,17-23H,3-4,15-16H2,1-2H3,(H8-2,39,40,41,42,43,44,45,48,49,50,51);2*2-5H,1H3,(H,8,9,10)