N-[4-[(7-azanyl-1-methyl-quinolin-1-ium-4-yl)amino]phenyl]-4-[(E)-N-[bis(azanyl)methylideneamino]-C-methyl-carbonimidoyl]benzamide; 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid

Systemtic Name: N-[4-[(7-azanyl-1-methyl-quinolin-1-ium-4-yl)amino]phenyl]-4-[(E)-N-[bis(azanyl)methylideneamino]-C-methyl-carbonimidoyl]benzamide; 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid Openeye Name: N-[4-[(7-amino-1-methyl-quinolin-1-ium-4-yl)amino]phenyl]-4-[(E)-N-guanidino-C-methyl-carbonimidoyl]benzamide; 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid CAS Name: N-[4-[(7-amino-1-methyl-4-quinolin-1-iumyl)amino]phenyl]-4-[(1E)-1-(diaminomethylidenehydrazinylidene)ethyl]benzamide; 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid IUPAC Name: N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzamide; 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid Traditional Name: N-[4-[(7-amino-1-methyl-quinolin-1-ium-4-yl)amino]phenyl]-4-[(E)-N-guanidino-C-methyl-carbonimidoyl]benzamide; tosylic acid; tosylate Formula: C40H42N8O7S2 MolecularWeight: 810.94088

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=NN=C(N)N)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=C4C=CC(=CC4=[N+](C=C3)C)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)[O-].C/C(=N\N=C(N)N)/C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=C4C=CC(=CC4=[N+](C=C3)C)N

InChI

InChI=1S/C26H26N8O.2C7H8O3S/c1-16(32-33-26(28)29)17-3-5-18(6-4-17)25(35)31-21-10-8-20(9-11-21)30-23-13-14-34(2)24-15-19(27)7-12-22(23)24;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-15H,1-2H3,(H7,27,28,29,30,31,32,33,35);2*2-5H,1H3,(H,8,9,10)