2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C59H116N2O6P+ — CID 138307517

IUPAC2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H115N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-59(63)60-57(56-67-68(64,65)66-55-54-61(3,4)5)58(62)52-50-48-46-44-42-40-19-17-15-13-11-9-7-2/h15,17,42,44,50,52,57-58,62H,6-14,16,18-41,43,45-49,51,53-56H2,1-5H3,(H-,60,63,64,65)/p+1/b17-15+,44-42+,52-50+
InChIKeyYQONFRQXLWNVFE-OUBPDNHESA-O
MW980.56 g/mol
LogP17.76
Rot. Bonds54

About 2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138307517) has the molecular formula C59H116N2O6P+ and a molecular weight of 980.56 g/mol. Its IUPAC name is 2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138307517
Molecular FormulaC59H116N2O6P+
Molecular Weight980.56 g/mol
Exact Mass979.86
IUPAC Name2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H115N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-59(63)60-57(56-67-68(64,65)66-55-54-61(3,4)5)58(62)52-50-48-46-44-42-40-19-17-15-13-11-9-7-2/h15,17,42,44,50,52,57-58,62H,6-14,16,18-41,43,45-49,51,53-56H2,1-5H3,(H-,60,63,64,65)/p+1/b17-15+,44-42+,52-50+
InChIKeyYQONFRQXLWNVFE-OUBPDNHESA-O
XLogP17.76
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds54
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.56
LogP ≤ 517.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]heptacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138117946
2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]pentacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138300711
2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138315972
2-[[(4E,8E)-2-[[(Z)-docos-11-enoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138174326
2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134723792
2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138316174
2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138154760
2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138264279
2-[hydroxy-[(4E,8E)-3-hydroxy-2-(octadecanoylamino)docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138304251
2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138195148
2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138312141
2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138197433

Frequently Asked Questions

What is the IUPAC name of 2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138307517) is 2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YQONFRQXLWNVFE-OUBPDNHESA-O. The full InChI is InChI=1S/C59H115N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-59(63)60-57(56-67-68(64,65)66-55-54-61(3,4)5)58(62)52-50-48-46-44-42-40-19-17-15-13-11-9-7-2/h15,17,42,44,50,52,57-58,62H,6-14,16,18-41,43,45-49,51,53-56H2,1-5H3,(H-,60,63,64,65)/p+1/b17-15+,44-42+,52-50+.
What are the key properties of 2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 980.56 g/mol, XLogP of 17.76, 54 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138307517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).