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64722-50-5 | hydrogen 5-methyl-2-[2-[[5-phenyl-3-(3-sulphonatopropyl)-3H-benzoxazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulphonatopropyl)benzoxazolium
CAS No: 64722-50-5 Catalog No: AG00EYFP MDL No:
Product Description
Catalog Number:
AG00EYFP
Chemical Name:
hydrogen 5-methyl-2-[2-[[5-phenyl-3-(3-sulphonatopropyl)-3H-benzoxazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulphonatopropyl)benzoxazolium
CAS Number:
64722-50-5
IUPAC Name:
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
InChI:
InChI=1S/C32H34N2O8S2/c1-3-24(20-31-33(15-7-17-43(35,36)37)27-19-23(2)11-13-29(27)41-31)21-32-34(16-8-18-44(38,39)40)28-22-26(12-14-30(28)42-32)25-9-5-4-6-10-25/h4-6,9-14,19-22H,3,7-8,15-18H2,1-2H3,(H-,35,36,37,38,39,40)
InChI Key:
NFYQVUOVNAWSLM-UHFFFAOYSA-N
EC Number:
265-034-2
Properties
Complexity:
1220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
638.176g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
638.75g/mol
Monoisotopic Mass:
638.176g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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