2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C66H126N2O7P+ — CID 164500551

About 2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164500551) has the molecular formula C66H126N2O7P+ and a molecular weight of 1090.71 g/mol. Its IUPAC name is 2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164500551
• Molecular Formula: C66H126N2O7P+
• Molecular Weight: 1090.71 g/mol
• Exact Mass: 1089.93
• IUPAC Name: 2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C=C/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H125N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-65(69)67-63(62-74-76(71,72)73-61-60-68(4,5)6)64(57-54-51-48-45-42-27-24-21-18-15-12-9-3)75-66(70)59-56-53-50-47-44-40-26-23-20-17-14-11-8-2/h11,14,17,20,23,26,54,57,63-64H,7-10,12-13,15-16,18-19,21-22,24-25,27-53,55-56,58-62H2,1-6H3,(H-,67,69,71,72)/p+1/b14-11+,20-17+,26-23-,57-54-
• InChIKey: ZGLRFMWOEJRMMO-RLUPOFFESA-O
• XLogP: 20.06
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.71
LogP ≤ 5	20.06
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164500551) is 2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C=C/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZGLRFMWOEJRMMO-RLUPOFFESA-O. The full InChI is InChI=1S/C66H125N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-65(69)67-63(62-74-76(71,72)73-61-60-68(4,5)6)64(57-54-51-48-45-42-27-24-21-18-15-12-9-3)75-66(70)59-56-53-50-47-44-40-26-23-20-17-14-11-8-2/h11,14,17,20,23,26,54,57,63-64H,7-10,12-13,15-16,18-19,21-22,24-25,27-53,55-56,58-62H2,1-6H3,(H-,67,69,71,72)/p+1/b14-11+,20-17+,26-23-,57-54-.

What are the key properties of 2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1090.71 g/mol, XLogP of 20.06, 59 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164500551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).