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63148-76-5 | 3-Ethyl-5-phenyl-2-[2-[[3-(3-sulfonatopropyl)benzoxazol-2(3H)-ylidene]methyl]-1-butenyl]benzoxazol-3-ium
CAS No: 63148-76-5 Catalog No: AG00ETXB MDL No:
Product Description
Catalog Number:
AG00ETXB
Chemical Name:
3-Ethyl-5-phenyl-2-[2-[[3-(3-sulfonatopropyl)benzoxazol-2(3H)-ylidene]methyl]-1-butenyl]benzoxazol-3-ium
CAS Number:
63148-76-5
IUPAC Name:
3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C30H30N2O5S/c1-3-22(20-30-32(17-10-18-38(33,34)35)25-13-8-9-14-27(25)36-30)19-29-31(4-2)26-21-24(15-16-28(26)37-29)23-11-6-5-7-12-23/h5-9,11-16,19-21H,3-4,10,17-18H2,1-2H3
InChI Key:
WGAUVXDSQMVYSD-UHFFFAOYSA-N
Properties
Complexity:
941
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
530.188g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
530.639g/mol
Monoisotopic Mass:
530.188g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
95.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
6.6
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