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53841-35-3 | hydrogen 5-phenyl-2-[2-[[5-phenyl-3-(4-sulphonatobutyl)-3H-benzoxazol-2-ylidene]methyl]but-1-enyl]-3-(4-sulphonatobutyl)benzoxazolium, monosodium salt
CAS No: 53841-35-3 Catalog No: AG00DYEN MDL No:
Product Description
Catalog Number:
AG00DYEN
Chemical Name:
hydrogen 5-phenyl-2-[2-[[5-phenyl-3-(4-sulphonatobutyl)-3H-benzoxazol-2-ylidene]methyl]but-1-enyl]-3-(4-sulphonatobutyl)benzoxazolium, monosodium salt
CAS Number:
53841-35-3
IUPAC Name:
sodium;4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate
InChI:
InChI=1S/C39H42N2O8S2.Na/c1-2-29(25-38-40(21-9-11-23-50(42,43)44)34-27-32(17-19-36(34)48-38)30-13-5-3-6-14-30)26-39-41(22-10-12-24-51(45,46)47)35-28-33(18-20-37(35)49-39)31-15-7-4-8-16-31;/h3-8,13-20,25-27,35H,2,9-12,21-24,28H2,1H3,(H-,42,43,44,45,46,47);/q;+1/p-1
InChI Key:
LZMQOKOSGHNMBV-UHFFFAOYSA-M
EC Number:
258-820-1
Properties
Complexity:
1490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
752.22g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
752.873g/mol
Monoisotopic Mass:
752.22g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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