2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C70H128N2O7P+ — CID 164502041

About 2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164502041) has the molecular formula C70H128N2O7P+ and a molecular weight of 1140.77 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164502041
• Molecular Formula: C70H128N2O7P+
• Molecular Weight: 1140.77 g/mol
• Exact Mass: 1139.95
• IUPAC Name: 2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(/C=C/CCCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H127N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-42-45-48-51-54-57-60-63-70(74)79-68(61-58-55-52-49-46-43-27-24-21-18-15-12-9-3)67(66-78-80(75,76)77-65-64-72(4,5)6)71-69(73)62-59-56-53-50-47-44-41-31-29-26-23-20-17-14-11-8-2/h10,13,19,22,28,30,33-34,36-37,39-40,58,61,67-68H,7-9,11-12,14-18,20-21,23-27,29,31-32,35,38,41-57,59-60,62-66H2,1-6H3,(H-,71,73,75,76)/p+1/b13-10-,22-19-,30-28-,34-33-,37-36-,40-39-,61-58+
• InChIKey: ZJHSVDWYKHGVIP-UVHDQHNFSA-O
• XLogP: 20.95
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.77
LogP ≤ 5	20.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164502041) is 2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(/C=C/CCCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZJHSVDWYKHGVIP-UVHDQHNFSA-O. The full InChI is InChI=1S/C70H127N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-42-45-48-51-54-57-60-63-70(74)79-68(61-58-55-52-49-46-43-27-24-21-18-15-12-9-3)67(66-78-80(75,76)77-65-64-72(4,5)6)71-69(73)62-59-56-53-50-47-44-41-31-29-26-23-20-17-14-11-8-2/h10,13,19,22,28,30,33-34,36-37,39-40,58,61,67-68H,7-9,11-12,14-18,20-21,23-27,29,31-32,35,38,41-57,59-60,62-66H2,1-6H3,(H-,71,73,75,76)/p+1/b13-10-,22-19-,30-28-,34-33-,37-36-,40-39-,61-58+.

What are the key properties of 2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1140.77 g/mol, XLogP of 20.95, 60 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164502041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).