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116457-99-9 | 3,5-Dioxa-9-thia-4-phosphapentacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-7-[(1-oxohexadecyl)amino]-, inner salt, 4-oxide, (7S)-
CAS No: 116457-99-9 Catalog No: AG000CJZ MDL No:MFCD00211202
Product Description
Catalog Number:
AG000CJZ
Chemical Name:
3,5-Dioxa-9-thia-4-phosphapentacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-7-[(1-oxohexadecyl)amino]-, inner salt, 4-oxide, (7S)-
CAS Number:
116457-99-9
Molecular Formula:
C40H84N2O5PS
Molecular Weight:
736.1441
MDL Number:
MFCD00211202
IUPAC Name:
2-[[(2S)-2-(hexadecanoylamino)-3-hexadecylsulfanylpropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
InChI:
InChI=1S/C40H83N2O5PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49-38-39(37-47-48(44,45)46-35-34-42(3,4)5)41-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3,(H-,41,43,44,45)/p+1/t39-/m0/s1
InChI Key:
WLWWVTPUDQTUJU-KDXMTYKHSA-O
SMILES:
CCCCCCCCCCCCCCCCSC[C@@H](NC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N](C)(C)C)O
Properties
Complexity:
767
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
735.584g/mol
Formal Charge:
1
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
736.155g/mol
Monoisotopic Mass:
735.584g/mol
Rotatable Bond Count:
39
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
14.1
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