RefChem:118572

3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Also Known As: 3-[2-[[3-[(3-Ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate|Benzothiazolium, 2-[[5,5-dimethyl-3-[[3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-2-cyclohexen-1-ylidene]methyl]-3-ethyl-, inner salt|Benzothiazolium, 2-((5,5-dimethyl-3-((3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-2-cyclohexen-1-ylidene)methyl)-3-ethyl-, hydroxide, inner salt|Benzothiazolium, 2-((5,5-dimethyl-3-((3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-2-cyclohexen-1-ylidene)methyl)-3-ethyl-, inner salt

Molecular Formula	C29H32N2O3S3
Molecular Weight	552.15753 g/mol
LogP	6.6
Topological Polar Surface Area	126.0 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	6
Rotatable Bonds	6
Exact Mass	552.15753
Monoisotopic Mass	552.15753
Heavy Atoms	37
Complexity	1020.0

Chemical Identifiers

CAS Number	64285-48-9
SMILES	CCN1C2=CC=CC=C2SC1=CC3=CC(=CC4=[N+](C5=CC=CC=C5S4)CCCS(=O)(=O)[O-])CC(C3)(C)C
InChIKey	YRFUOEGOPWKHQT-UHFFFAOYSA-N