2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C47H86N2O6P+ — CID 164508568

About 2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164508568) has the molecular formula C47H86N2O6P+ and a molecular weight of 806.19 g/mol. Its IUPAC name is 2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164508568
• Molecular Formula: C47H86N2O6P+
• Molecular Weight: 806.19 g/mol
• Exact Mass: 805.62
• IUPAC Name: 2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C47H85N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25-26,28-29,45-46,50H,6-7,9,11-13,15,17-18,21,24,27,30-44H2,1-5H3,(H-,48,51,52,53)/p+1/b10-8-,16-14-,20-19-,23-22-,26-25-,29-28-
• InChIKey: ZWDIYJNZBLMRDM-OYJCLRQASA-O
• XLogP: 12.41
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.19
LogP ≤ 5	12.41
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-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164508568) is 2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCC.

What is the InChIKey of 2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZWDIYJNZBLMRDM-OYJCLRQASA-O. The full InChI is InChI=1S/C47H85N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25-26,28-29,45-46,50H,6-7,9,11-13,15,17-18,21,24,27,30-44H2,1-5H3,(H-,48,51,52,53)/p+1/b10-8-,16-14-,20-19-,23-22-,26-25-,29-28-.

What are the key properties of 2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 806.19 g/mol, XLogP of 12.41, 39 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164508568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).