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113881-60-0 | 3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxohexadecyl)thio]-, inner salt, 4-oxide, (R)- (9CI)
CAS No: 113881-60-0 Catalog No: AG0009YR MDL No:MFCD11045843
Product Description
Catalog Number:
AG0009YR
Chemical Name:
3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxohexadecyl)thio]-, inner salt, 4-oxide, (R)- (9CI)
CAS Number:
113881-60-0
Molecular Formula:
C40H80NO7PS
Molecular Weight:
750.1045
MDL Number:
MFCD11045843
IUPAC Name:
[(2R)-3-hexadecanoyloxy-2-hexadecanoylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
InChI:
InChI=1S/C40H80NO7PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-49(44,45)47-35-34-41(3,4)5)50-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1
InChI Key:
CJNCGLSWHABGOT-KXQOOQHDSA-N
SMILES:
CCCCCCCCCCCCCCCC(=O)OC[C@@H](SC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
Properties
Complexity:
831
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
749.539g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
750.114g/mol
Monoisotopic Mass:
749.539g/mol
Rotatable Bond Count:
40
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
14
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