[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C35H71N2O6P — CID 171323421

IUPAC[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h26,28,33-34,38H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/t33-,34+/m0/s1
InChIKeyHZCLJRFPXMKWHR-SZAHLOSFSA-N
MW646.94 g/mol
LogP8.22
Rot. Bonds32

About [(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 171323421) has the molecular formula C35H71N2O6P and a molecular weight of 646.94 g/mol. Its IUPAC name is [(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID171323421
Molecular FormulaC35H71N2O6P
Molecular Weight646.94 g/mol
Exact Mass646.50
IUPAC Name[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h26,28,33-34,38H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/t33-,34+/m0/s1
InChIKeyHZCLJRFPXMKWHR-SZAHLOSFSA-N
XLogP8.22
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.94
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 171317843
[(E)-2-(docosanoylamino)-3-hydroxyhexacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138231840
[(E)-3-hydroxy-2-(tetratriacontanoylamino)docos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138311211
[(E)-3-hydroxy-2-(pentadecanoylamino)triacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138220257
[(E)-3-hydroxy-2-(tridecanoylamino)nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138208068
[(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134735913
[(E)-3-hydroxy-2-(pentacosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138241222
[(E)-2-(docosanoylamino)-3-hydroxyoctacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138122106
[(E)-3-hydroxy-2-(pentadecanoylamino)pentacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138193245
[(E)-3-hydroxy-2-(tricosanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138266111
[(E)-2-(hexadecanoylamino)-3-hydroxydocos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138178301
[(E)-2-(hexacosanoylamino)-3-hydroxyhexacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138309459

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 171323421) is [(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC=C[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is HZCLJRFPXMKWHR-SZAHLOSFSA-N. The full InChI is InChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h26,28,33-34,38H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/t33-,34+/m0/s1.
What are the key properties of [(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 646.94 g/mol, XLogP of 8.22, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 171323421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).