2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C70H138N2O6P+ — CID 138315972

IUPAC2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H137N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-70(74)71-68(67-78-79(75,76)77-66-65-72(3,4)5)69(73)63-61-59-57-55-53-51-49-47-45-43-41-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,53,55,61,63,68-69,73H,6-31,34-52,54,56-60,62,64-67H2,1-5H3,(H-,71,74,75,76)/p+1/b33-32-,55-53+,63-61+
InChIKeyZQRUXXVXWAXEEZ-XIIXNTBBSA-O
MW1134.86 g/mol
LogP22.06
Rot. Bonds65

About 2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138315972) has the molecular formula C70H138N2O6P+ and a molecular weight of 1134.86 g/mol. Its IUPAC name is 2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138315972
Molecular FormulaC70H138N2O6P+
Molecular Weight1134.86 g/mol
Exact Mass1134.03
IUPAC Name2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H137N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-70(74)71-68(67-78-79(75,76)77-66-65-72(3,4)5)69(73)63-61-59-57-55-53-51-49-47-45-43-41-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,53,55,61,63,68-69,73H,6-31,34-52,54,56-60,62,64-67H2,1-5H3,(H-,71,74,75,76)/p+1/b33-32-,55-53+,63-61+
InChIKeyZQRUXXVXWAXEEZ-XIIXNTBBSA-O
XLogP22.06
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds65
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.86
LogP ≤ 522.06
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'}

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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)-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
2-[hydroxy-[(4E,8E)-3-hydroxy-2-(pentatriacontanoylamino)henicosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138140682

Frequently Asked Questions

What is the IUPAC name of 2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138315972) is 2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZQRUXXVXWAXEEZ-XIIXNTBBSA-O. The full InChI is InChI=1S/C70H137N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-70(74)71-68(67-78-79(75,76)77-66-65-72(3,4)5)69(73)63-61-59-57-55-53-51-49-47-45-43-41-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,53,55,61,63,68-69,73H,6-31,34-52,54,56-60,62,64-67H2,1-5H3,(H-,71,74,75,76)/p+1/b33-32-,55-53+,63-61+.
What are the key properties of 2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1134.86 g/mol, XLogP of 22.06, 65 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138315972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).