2-azanyl-N1,N4-bis(1-propylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: 2-azanyl-N1,N4-bis(1-propylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: 2-amino-N1,N4-bis(1-propylquinolin-1-ium-6-yl)terephthalamide; 4-methylbenzenesulfonate CAS Name: 2-amino-N1,N4-bis(1-propyl-6-quinolin-1-iumyl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 2-amino-1-N,4-N-bis(1-propylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: 2-amino-N,N'-bis(1-propylquinolin-1-ium-6-yl)terephthalamide ditosylate Formula: C46H47N5O8S2 MolecularWeight: 862.02408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C32H31N5O2.2C7H8O3S/c1-3-15-36-17-5-7-22-19-25(10-13-29(22)36)34-31(38)24-9-12-27(28(33)21-24)32(39)35-26-11-14-30-23(20-26)8-6-18-37(30)16-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-14,17-21H,3-4,15-16H2,1-2H3,(H2-2,33,34,35,38,39);2*2-5H,1H3,(H,8,9,10)