RefChem:118598

N,N-diethylethanamine;4-[2-[2-methyl-3-[3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonate

Also Known As: EINECS 263-950-7|Benzothiazolium, 2-(2-methyl-3-(3-(3-sulfobutyl)-2(3H)-benzothiazolylidene)-1-propen-1-yl)-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)|Benzothiazolium, 2-(2-methyl-3-(3-(3-sulfobutyl)-2(3H)-benzothiazolylidene)-1-propenyl)-3-(3-sulfobutyl)-, hydroxide, inner salt, compd. with N,N-diethylethanamine (1:1)|Benzothiazolium, 2-(2-methyl-3-(3-(3-sulfobutyl)-2(3H)-benzothiazolylidene)-1-propenyl)-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)|Benzothiazolium, 2-[2-methyl-3-[3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)|Benzothiazolium, 2-[2-methyl-3-[3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]-1-propenyl]-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)|Hydrogen 2-(2-methyl-3-(3-(3-sulphonatobutyl)-3H-benzothiazol-2-ylidene)prop-1-enyl)-3-(3-sulphonatobutyl)benzothiazolium, compound with triethylamine (1:1)

Molecular Formula	C32H45N3O6S4
Molecular Weight	695.2191 g/mol
LogP	6.38
Topological Polar Surface Area	121.93 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	9
Rotatable Bonds	13
Exact Mass	695.2191
Heavy Atoms	45
Complexity	1707.7

Chemical Identifiers

CAS Number	63149-02-0
SMILES	CCN(CC)CC.CC(CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CCC(C)S(=O)(=O)[O-])C)S(=O)(=O)O