RefChem:566439

4-[5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate;triethylazanium

Also Known As: EINECS 260-797-8|Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)|Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-butenyl)-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)|4-[5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate; triethylazanium|Benzoxazolium, 5-phenyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene]methyl]-1-buten-1-yl]-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)|Hydrogen 5-phenyl-2-(2-((5-phenyl-3-(4-sulphonatobutyl)-3H-benzoxazol-2-ylidene)methyl)but-1-enyl)-3-(4-sulphonatobutyl)benzoxazolium, compound with triethylamine (1:1)

Molecular Formula	C45H57N3O8S2
Molecular Weight	831.3587 g/mol
LogP	5.9141
Topological Polar Surface Area	144.98 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	9
Rotatable Bonds	18
Exact Mass	831.3587
Monoisotopic Mass	831.3587
Heavy Atoms	58
Complexity	2220.8818

Chemical Identifiers

CAS Number	57532-33-9
SMILES	CC/C(=C/C1[NH+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCCS(=O)(=O)[O-])/C=C/4\N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCCS(=O)(=O)[O-].CC[NH+](CC)CC