1-hexyl-N-[4-[(1-hexylquinolin-1-ium-6-yl)carbamoyl]phenyl]quinolin-1-ium-6-carboxamide; 4-methylbenzenesulfonate

Systemtic Name: 1-hexyl-N-[4-[(1-hexylquinolin-1-ium-6-yl)carbamoyl]phenyl]quinolin-1-ium-6-carboxamide; 4-methylbenzenesulfonate Openeye Name: 1-hexyl-N-[4-[(1-hexylquinolin-1-ium-6-yl)carbamoyl]phenyl]quinolin-1-ium-6-carboxamide; 4-methylbenzenesulfonate CAS Name: 1-hexyl-N-[4-[[(1-hexyl-6-quinolin-1-iumyl)amino]-oxomethyl]phenyl]-6-quinolin-1-iumcarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-hexyl-N-[4-[(1-hexylquinolin-1-ium-6-yl)carbamoyl]phenyl]quinolin-1-ium-6-carboxamide; 4-methylbenzenesulfonate Traditional Name: 1-hexyl-N-[4-[(1-hexylquinolin-1-ium-6-yl)carbamoyl]phenyl]quinolin-1-ium-6-carboxamide ditosylate Formula: C52H58N4O8S2 MolecularWeight: 931.16892

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC[N+]1=CC=CC2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCC[N+]1=CC=CC2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C38H42N4O2.2C7H8O3S/c1-3-5-7-9-23-41-25-11-13-30-27-32(17-21-35(30)41)38(44)39-33-18-15-29(16-19-33)37(43)40-34-20-22-36-31(28-34)14-12-26-42(36)24-10-8-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h11-22,25-28H,3-10,23-24H2,1-2H3;2*2-5H,1H3,(H,8,9,10)