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55811-26-2 | 5-methoxy-3-methyl-2-[2-[[3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene]methyl]but-1-enyl]benzoxazolium
CAS No: 55811-26-2 Catalog No: AG00E6BG MDL No:
Product Description
Catalog Number:
AG00E6BG
Chemical Name:
5-methoxy-3-methyl-2-[2-[[3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene]methyl]but-1-enyl]benzoxazolium
CAS Number:
55811-26-2
IUPAC Name:
3-[2-[2-[(5-methoxy-3-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C24H26N2O5S2/c1-4-17(14-23-25(2)20-16-18(30-3)10-11-21(20)31-23)15-24-26(12-7-13-33(27,28)29)19-8-5-6-9-22(19)32-24/h5-6,8-11,14-16H,4,7,12-13H2,1-3H3
InChI Key:
BOFHDMZYLSGIHY-UHFFFAOYSA-N
EC Number:
259-834-0
Properties
Complexity:
827
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
486.128g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
486.601g/mol
Monoisotopic Mass:
486.128g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
5.2
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