2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C71H140N2O6P+ — CID 138302784

About 2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138302784) has the molecular formula C71H140N2O6P+ and a molecular weight of 1148.88 g/mol. Its IUPAC name is 2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138302784
• Molecular Formula: C71H140N2O6P+
• Molecular Weight: 1148.88 g/mol
• Exact Mass: 1148.04
• IUPAC Name: 2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H139N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-71(75)72-69(68-79-80(76,77)78-67-66-73(3,4)5)70(74)64-62-60-58-56-54-52-50-48-46-25-23-21-19-17-15-13-11-9-7-2/h32-33,35-36,62,64,69-70,74H,6-31,34,37-61,63,65-68H2,1-5H3,(H-,72,75,76,77)/p+1/b33-32-,36-35-,64-62+
• InChIKey: YBOZMNRQBPXQII-HVZYCVADSA-O
• XLogP: 22.45
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 66
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.88
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138302784) is 2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is YBOZMNRQBPXQII-HVZYCVADSA-O. The full InChI is InChI=1S/C71H139N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-71(75)72-69(68-79-80(76,77)78-67-66-73(3,4)5)70(74)64-62-60-58-56-54-52-50-48-46-25-23-21-19-17-15-13-11-9-7-2/h32-33,35-36,62,64,69-70,74H,6-31,34,37-61,63,65-68H2,1-5H3,(H-,72,75,76,77)/p+1/b33-32-,36-35-,64-62+.

What are the key properties of 2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1148.88 g/mol, XLogP of 22.45, 66 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138302784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).