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125301-98-6 | Benzoxazolium, 2-[2-[[5,6-dimethoxy-3-(3- sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-1 -butenyl]-5-phenyl-3-(3-sulfobutyl)-, hydroxide, inner salt
CAS No: 125301-98-6 Catalog No: AG00A3OK MDL No:
Product Description
Catalog Number:
AG00A3OK
Chemical Name:
Benzoxazolium, 2-[2-[[5,6-dimethoxy-3-(3- sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-1 -butenyl]-5-phenyl-3-(3-sulfobutyl)-, hydroxide, inner salt
CAS Number:
125301-98-6
IUPAC Name:
4-[(2Z)-2-[(2E)-2-[[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
InChI:
InChI=1S/C34H38N2O9S3/c1-5-24(19-34-36(15-9-17-47(37,38)39)28-21-30(43-3)31(44-4)22-32(28)46-34)18-33-35(16-14-23(2)48(40,41)42)27-20-26(12-13-29(27)45-33)25-10-7-6-8-11-25/h6-8,10-13,18-23H,5,9,14-17H2,1-4H3,(H-,37,38,39,40,41,42)
InChI Key:
CDJJIWYPBWRXPA-UHFFFAOYSA-N
Properties
Complexity:
1330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
714.174g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
714.863g/mol
Monoisotopic Mass:
714.174g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
191A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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