2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C40H81NO8P+ — CID 54179134

IUPAC2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCC)[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(42)40(45,39(44)36-49-50(46,47)48-35-34-41(3,4)5)38(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39,44-45H,6-36H2,1-5H3/p+1/t39-/m0/s1
InChIKeyPAOGXBJBLWHSFB-KDXMTYKHSA-O
MW735.06 g/mol
LogP10.02
Rot. Bonds38

About 2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 54179134) has the molecular formula C40H81NO8P+ and a molecular weight of 735.06 g/mol. Its IUPAC name is 2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID54179134
Molecular FormulaC40H81NO8P+
Molecular Weight735.06 g/mol
Exact Mass734.57
IUPAC Name2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCC)[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(42)40(45,39(44)36-49-50(46,47)48-35-34-41(3,4)5)38(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39,44-45H,6-36H2,1-5H3/p+1/t39-/m0/s1
InChIKeyPAOGXBJBLWHSFB-KDXMTYKHSA-O
XLogP10.02
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.06
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate
CID 88541699
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-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100922657
2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 175646741
2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 162640526
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium
CID 101150286
2-[hydroxy-[(2S)-3-hydroxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18605430

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 54179134) is 2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCC)[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is PAOGXBJBLWHSFB-KDXMTYKHSA-O. The full InChI is InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(42)40(45,39(44)36-49-50(46,47)48-35-34-41(3,4)5)38(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39,44-45H,6-36H2,1-5H3/p+1/t39-/m0/s1.
What are the key properties of 2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 735.06 g/mol, XLogP of 10.02, 38 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 54179134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).