N-(1-ethylquinolin-1-ium-6-yl)-2-[4-[2-[(1-ethylquinolin-1-ium-6-yl)amino]-2-oxidanylidene-ethyl]phenyl]ethanamide; 4-methylbenzenesulfonate

Systemtic Name: N-(1-ethylquinolin-1-ium-6-yl)-2-[4-[2-[(1-ethylquinolin-1-ium-6-yl)amino]-2-oxidanylidene-ethyl]phenyl]ethanamide; 4-methylbenzenesulfonate Openeye Name: N-(1-ethylquinolin-1-ium-6-yl)-2-[4-[2-[(1-ethylquinolin-1-ium-6-yl)amino]-2-oxo-ethyl]phenyl]acetamide; 4-methylbenzenesulfonate CAS Name: N-(1-ethyl-6-quinolin-1-iumyl)-2-[4-[2-[(1-ethyl-6-quinolin-1-iumyl)amino]-2-oxoethyl]phenyl]acetamide; 4-methylbenzenesulfonate IUPAC Name: N-(1-ethylquinolin-1-ium-6-yl)-2-[4-[2-[(1-ethylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide; 4-methylbenzenesulfonate Traditional Name: N-(1-ethylquinolin-1-ium-6-yl)-2-[4-[2-[(1-ethylquinolin-1-ium-6-yl)amino]-2-keto-ethyl]phenyl]acetamide ditosylate Formula: C46H46N4O8S2 MolecularWeight: 847.00944

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)CC3=CC=C(C=C3)CC(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)CC3=CC=C(C=C3)CC(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C32H30N4O2.2C7H8O3S/c1-3-35-17-5-7-25-21-27(13-15-29(25)35)33-31(37)19-23-9-11-24(12-10-23)20-32(38)34-28-14-16-30-26(22-28)8-6-18-36(30)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-18,21-22H,3-4,19-20H2,1-2H3;2*2-5H,1H3,(H,8,9,10)