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117320-06-6 | Ethanaminium, 2-[[[2-[(8-carboxy-1-oxooctyl)oxy]-3-(octadecyloxy)propoxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt
CAS No: 117320-06-6 Catalog No: AG000E4D MDL No:
Product Description
Catalog Number:
AG000E4D
Chemical Name:
Ethanaminium, 2-[[[2-[(8-carboxy-1-oxooctyl)oxy]-3-(octadecyloxy)propoxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt
CAS Number:
117320-06-6
Molecular Formula:
C35H70NO9P
Molecular Weight:
679.9054
IUPAC Name:
[2-(8-carboxyoctanoyloxy)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
InChI:
InChI=1S/C35H70NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-42-31-33(32-44-46(40,41)43-30-28-36(2,3)4)45-35(39)27-24-21-19-20-23-26-34(37)38/h33H,5-32H2,1-4H3,(H-,37,38,40,41)
InChI Key:
SPJGRQXWAJFBBQ-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCOCC(OC(=O)CCCCCCCC(=O)O)COP(=O)(OCC[N+](C)(C)C)[O-]
Properties
Complexity:
767
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
679.479g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
679.917g/mol
Monoisotopic Mass:
679.479g/mol
Rotatable Bond Count:
36
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
9.4
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