AC1L4RPO

1-N-[4-[[4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]phenyl]carbamoyl]phenyl]-4-N-(1-methylpyridin-1-ium-3-yl)benzene-1,4-dicarboxamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid

Also Known As: 4,5-dihydro-[2,2']bi[1,3]dithiolylidene|Pyridinium, 3-(p-(p-((p-(3-(p-amidinophenyl)2-triazeno)phenyl)carbamoyl)benzamido)benzamido)-1-methyl-, p-toluenesulfonate, mono-p-toluenesulfonate|3-[(4-{[4-({4-[(2e)-3-(4-carbamimidoylphenyl)triaz-2-en-1-yl]phenyl}carbamoyl)phenyl]carbamoyl}benzoyl)amino]-1-methylpyridinium 4-methylbenzenesulfonate 4-methylbenzenesulfonic acid(1:1:1)|1-N-[4-[[4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]phenyl]carbamoyl]phenyl]-4-N-(1-methylpyridin-1-ium-3-yl)benzene-1,4-dicarboxamide,4-methylbenzenesulfonate,4-methylbenzenesulfonic acid|1-N-[4-[[4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]phenyl]carbamoyl]phenyl]-4-N-(1-methylpyridin-1-ium-3-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid|3-(4-{[4-({4-[(2E)-3-(4-Carbamimidoylphenyl)triaz-2-en-1-yl]phenyl}carbamoyl)phenyl]carbamoyl}benzamido)-1-methylpyridin-1-ium 4-methylbenzene-1-sulfonate--4-methylbenzene-1-sulfonic acid (1/1/1)

Molecular Formula	C48H45N9O9S2
Molecular Weight	955.27814 g/mol
LogP	7.80371
Topological Polar Surface Area	306.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	13
Rotatable Bonds	11
Exact Mass	955.27814
Monoisotopic Mass	955.27814
Heavy Atoms	68
Complexity	1450.0

Chemical Identifiers

CAS Number	27092-50-8
SMILES	CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NN=NC5=CC=C(C=C5)C(=N)N
InChIKey	LFMRLNZJDMVMAK-UHFFFAOYSA-N