[(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H83N2O6P — CID 138255181

IUPAC[(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+
InChIKeyRQQVICXKIWICIB-NWBJSICCSA-N
MW731.10 g/mol
LogP10.56
Rot. Bonds38

About [(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138255181) has the molecular formula C41H83N2O6P and a molecular weight of 731.10 g/mol. Its IUPAC name is [(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138255181
Molecular FormulaC41H83N2O6P
Molecular Weight731.10 g/mol
Exact Mass730.60
IUPAC Name[(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+
InChIKeyRQQVICXKIWICIB-NWBJSICCSA-N
XLogP10.56
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.10
LogP ≤ 510.56
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,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

Frequently Asked Questions

What is the IUPAC name of [(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138255181) is [(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is RQQVICXKIWICIB-NWBJSICCSA-N. The full InChI is InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+.
What are the key properties of [(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 731.10 g/mol, XLogP of 10.56, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138255181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).