2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C53H106N2O6P+ — CID 164502818

IUPAC2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H105N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-52(56)51(50-61-62(58,59)60-49-48-55(3,4)5)54-53(57)47-45-43-41-39-37-34-19-17-15-13-11-9-7-2/h36,38,44,46,51-52,56H,6-35,37,39-43,45,47-50H2,1-5H3,(H-,54,57,58,59)/p+1/b38-36+,46-44+
InChIKeyZKWITNSCBFSAJD-QSPZKHEASA-O
MW898.41 g/mol
LogP15.65
Rot. Bonds49

About 2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164502818) has the molecular formula C53H106N2O6P+ and a molecular weight of 898.41 g/mol. Its IUPAC name is 2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID164502818
Molecular FormulaC53H106N2O6P+
Molecular Weight898.41 g/mol
Exact Mass897.78
IUPAC Name2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H105N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-52(56)51(50-61-62(58,59)60-49-48-55(3,4)5)54-53(57)47-45-43-41-39-37-34-19-17-15-13-11-9-7-2/h36,38,44,46,51-52,56H,6-35,37,39-43,45,47-50H2,1-5H3,(H-,54,57,58,59)/p+1/b38-36+,46-44+
InChIKeyZKWITNSCBFSAJD-QSPZKHEASA-O
XLogP15.65
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds49
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.41
LogP ≤ 515.65
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)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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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)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164502818) is 2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZKWITNSCBFSAJD-QSPZKHEASA-O. The full InChI is InChI=1S/C53H105N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-52(56)51(50-61-62(58,59)60-49-48-55(3,4)5)54-53(57)47-45-43-41-39-37-34-19-17-15-13-11-9-7-2/h36,38,44,46,51-52,56H,6-35,37,39-43,45,47-50H2,1-5H3,(H-,54,57,58,59)/p+1/b38-36+,46-44+.
What are the key properties of 2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 898.41 g/mol, XLogP of 15.65, 49 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164502818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).