RefChem:789061
3-[5-chloro-2-[2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine
Also Known As: 263-942-3|Benzoxazolium, 5-chloro-2-[2-[[5-phenyl-3-(3-sulfobutyl)-2(3H)-benzoxazolylidene]methyl]-1-buten-1-yl]-3-(3-sulfopropyl)-, inner salt, compd. with N,N-diethylethanamine|Hydrogen 5-chloro-2-(2-((5-phenyl-3-(3-sulphonatobutyl)-3H-benzoxazol-2-ylidene)methyl)but-1-enyl)-3-(3-sulphonatopropyl)benzoxazolium, compound with triethylamine (1:1)|Hydrogen 5-chloro-2-[2-[[5-phenyl-3-(3-sulphonatobutyl)-3H-benzoxazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulphonatopropyl)benzoxazolium, compound with triethylamine (1:1)
| Molecular Formula | C38H48ClN3O8S2 |
|---|---|
| Molecular Weight | 773.25714 g/mol |
| LogP | 7.5243 |
| Topological Polar Surface Area | 161.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 14 |
| Exact Mass | 773.25714 |
| Monoisotopic Mass | 773.25714 |
| Heavy Atoms | 52 |
| Complexity | 1290.0 |
Chemical Identifiers
| CAS Number | 63148-90-3 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCC(C)S(=O)(=O)O)C=C4N(C5=C(O4)C=CC(=C5)Cl)CCCS(=O)(=O)[O-].CCN(CC)CC |
| InChIKey | FWPQPRLLYITZGV-UHFFFAOYSA-N |
Product Overview
RefChem:789061 (CAS 63148-90-3), with molecular formula C38H48ClN3O8S2 and molecular weight 773.25714 g/mol. IUPAC: 3-[5-chloro-2-[2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate;N,N-diethylethanamine.
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