N2,N5-bis(1-propylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N2,N5-bis(1-propylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N2,N5-bis(1-propylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate CAS Name: N2,N5-bis(1-propyl-6-quinolin-1-iumyl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 2-N,5-N-bis(1-propylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis(1-propylquinolin-1-ium-6-yl)isocinchomeronamide ditosylate Formula: C45H45N5O8S2 MolecularWeight: 847.9975

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C31H29N5O2.2C7H8O3S/c1-3-15-35-17-5-7-22-19-25(10-13-28(22)35)33-30(37)24-9-12-27(32-21-24)31(38)34-26-11-14-29-23(20-26)8-6-18-36(29)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;2*2-5H,1H3,(H,8,9,10)