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benzoxazolium, 5-methyl-2-(2-((5-phenyl-3-(3-sulfopropyl)-2(3h)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfopropyl)-, inner salt

HCID 5486346
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Basic information

CAS
64722-50-5
Standard SMILES
CCC(/C=C1\Oc2ccc(C)cc2N1CCCS(=O)(=O)[O-])=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)O
InChIKey
NFYQVUOVNAWSLM-UHFFFAOYSA-N
Molecular formula
C32H34N2O8S2
Average molar mass
638.8 g/mol
Monoisotopic mass
638.17565839

Names & identifiers

Preferred name
benzoxazolium, 5-methyl-2-(2-((5-phenyl-3-(3-sulfopropyl)-2(3h)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfopropyl)-, inner salt
IUPAC
3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

Names & synonyms

EINECS 265-034-264722-50-5DTXSID8070126Benzoxazolium, 5-methyl-2-(2-((5-phenyl-3-(3-sulfopropyl)-2(3H)-benzoxazolylidene)methyl)-1-butenyl)-3-(3-sulfopropyl)-, inner saltBenzoxazolium, 5-methyl-2-(2-((5-phenyl-3-(3-sulfopropyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfopropyl)-, inner saltBenzoxazolium, 5-methyl-2-(2-((5-phenyl-3-(3-sulfopropyl)-2-benzoxazolinylidene)methyl)-1-butenyl)-3-(3-sulfopropyl)-, hydroxide, inner saltBenzoxazolium, 5-methyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-2(3H)-benzoxazolylidene]methyl]-1-butenyl]-3-(3-sulfopropyl)-, inner saltBenzoxazolium, 5-methyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-2(3H)-benzoxazolylidene]methyl]-1-buten-1-yl]-3-(3-sulfopropyl)-, inner saltRefChem:118759DTXCID90443783-[5-Methyl-2-(2-{[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-3H-1,3-benzoxazol-1-ium-3-yl]propane-1-sulfonateHydrogen 5-methyl-2-(2-((5-phenyl-3-(3-sulphonatopropyl)-3H-benzoxazol-2-ylidene)methyl)but-1-enyl)-3-(3-sulphonatopropyl)benzoxazolium

Database identifiers

CAS
64722-50-5
PubChem CID
5486346
DTXSID
DTXSID8070126
EC Number
265-034-2

Properties

Computed structural properties

XLogP
5.9
Topological polar surface area
158 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
9
Rotatable bonds
11
Heavy atoms
44
Formal charge
0
Complexity
1,220

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoxazolium, 5-methyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-2(3H)-benzoxazolylidene]methyl]-1-buten-1-yl]-3-(3-sulfopropyl)-, inner salt: INACTIVE

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