[(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C32H65N2O6P — CID 134735913

IUPAC[(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC
InChIInChI=1S/C32H65N2O6P/c1-6-8-10-12-14-15-16-17-18-20-21-23-25-31(35)30(29-40-41(37,38)39-28-27-34(3,4)5)33-32(36)26-24-22-19-13-11-9-7-2/h23,25,30-31,35H,6-22,24,26-29H2,1-5H3,(H-,33,36,37,38)/b25-23+/t30-,31+/m0/s1
InChIKeyHOADUDSFNQCXQU-CCUZVOJQSA-N
MW604.85 g/mol
LogP7.05
Rot. Bonds29

About [(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134735913) has the molecular formula C32H65N2O6P and a molecular weight of 604.85 g/mol. Its IUPAC name is [(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134735913
Molecular FormulaC32H65N2O6P
Molecular Weight604.85 g/mol
Exact Mass604.46
IUPAC Name[(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC
InChIInChI=1S/C32H65N2O6P/c1-6-8-10-12-14-15-16-17-18-20-21-23-25-31(35)30(29-40-41(37,38)39-28-27-34(3,4)5)33-32(36)26-24-22-19-13-11-9-7-2/h23,25,30-31,35H,6-22,24,26-29H2,1-5H3,(H-,33,36,37,38)/b25-23+/t30-,31+/m0/s1
InChIKeyHOADUDSFNQCXQU-CCUZVOJQSA-N
XLogP7.05
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.85
LogP ≤ 57.05
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-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 171323421
[(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)-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 [(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134735913) is [(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC.
What is the InChIKey of [(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is HOADUDSFNQCXQU-CCUZVOJQSA-N. The full InChI is InChI=1S/C32H65N2O6P/c1-6-8-10-12-14-15-16-17-18-20-21-23-25-31(35)30(29-40-41(37,38)39-28-27-34(3,4)5)33-32(36)26-24-22-19-13-11-9-7-2/h23,25,30-31,35H,6-22,24,26-29H2,1-5H3,(H-,33,36,37,38)/b25-23+/t30-,31+/m0/s1.
What are the key properties of [(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 604.85 g/mol, XLogP of 7.05, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134735913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).