2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C24H51NO7PS+ — CID 46216822

IUPAC2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCSCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C24H50NO7PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-34-22-24(27)30-20-23(26)21-32-33(28,29)31-18-17-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1
InChIKeySNZQGOITPSNFNN-HSZRJFAPSA-O
MW528.71 g/mol
LogP5.16
Rot. Bonds24

About 2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 46216822) has the molecular formula C24H51NO7PS+ and a molecular weight of 528.71 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID46216822
Molecular FormulaC24H51NO7PS+
Molecular Weight528.71 g/mol
Exact Mass528.31
IUPAC Name2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCSCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C24H50NO7PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-34-22-24(27)30-20-23(26)21-32-33(28,29)31-18-17-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1
InChIKeySNZQGOITPSNFNN-HSZRJFAPSA-O
XLogP5.16
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 3045267
2-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138138810
2-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313974
2-[hydroxy-[(2R)-2-hydroxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313977
2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 138287973
2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 162640526
2-[[(2R)-3-[(Z)-heptadec-10-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 42607443
2-[hydroxy-[(2R)-2-hydroxy-3-icos-13-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163188127
2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313987
2-[hydroxy-[(2R)-2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313986
2-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138204502
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 53480474

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 46216822) is 2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCSCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is SNZQGOITPSNFNN-HSZRJFAPSA-O. The full InChI is InChI=1S/C24H50NO7PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-34-22-24(27)30-20-23(26)21-32-33(28,29)31-18-17-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 528.71 g/mol, XLogP of 5.16, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 46216822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).