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33628-03-4 | 5-Phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-2(3H)-benzoxazolylidene]methyl]-1-butenyl]-3-(3-sulfopropyl)benzoxazolium hydroxide inner salt, sodium salt
CAS No: 33628-03-4 Catalog No: AG003MY8 MDL No:
Product Description
Catalog Number:
AG003MY8
Chemical Name:
5-Phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-2(3H)-benzoxazolylidene]methyl]-1-butenyl]-3-(3-sulfopropyl)benzoxazolium hydroxide inner salt, sodium salt
CAS Number:
33628-03-4
IUPAC Name:
sodium;3-[(2Z)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C37H36N2O8S2.Na/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29;/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45);/q;+1/p-1
InChI Key:
MDBAEQGNAMHPTI-UHFFFAOYSA-M
EC Number:
251-603-2
Properties
Complexity:
1230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
722.173g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
722.803g/mol
Monoisotopic Mass:
722.173g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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