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61891-06-3 | 1-methyl-2-[2-[[5-phenyl-3-(3-sulphonatobutyl)-3H-benzoxazol-2-ylidene]methyl]-1-butenyl]naphtho[1,2-d]thiazolium
CAS No: 61891-06-3 Catalog No: AG00F4YP MDL No:
Product Description
Catalog Number:
AG00F4YP
Chemical Name:
1-methyl-2-[2-[[5-phenyl-3-(3-sulphonatobutyl)-3H-benzoxazol-2-ylidene]methyl]-1-butenyl]naphtho[1,2-d]thiazolium
CAS Number:
61891-06-3
IUPAC Name:
4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
InChI:
InChI=1S/C34H32N2O4S2/c1-4-24(21-33-35(3)34-28-13-9-8-12-26(28)15-17-31(34)41-33)20-32-36(19-18-23(2)42(37,38)39)29-22-27(14-16-30(29)40-32)25-10-6-5-7-11-25/h5-17,20-23H,4,18-19H2,1-3H3
InChI Key:
UTWDDUSYMGRCJC-UHFFFAOYSA-N
EC Number:
263-301-8
Properties
Complexity:
1080
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
596.18g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
596.76g/mol
Monoisotopic Mass:
596.18g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
2
XLogP3:
8.6
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