[(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C62H111N2O6P — CID 164509994

About [(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164509994) has the molecular formula C62H111N2O6P and a molecular weight of 1011.55 g/mol. Its IUPAC name is [(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164509994
• Molecular Formula: C62H111N2O6P
• Molecular Weight: 1011.55 g/mol
• Exact Mass: 1010.82
• IUPAC Name: [(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H111N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-34-35-37-39-41-43-45-47-49-51-53-55-61(65)60(59-70-71(67,68)69-58-57-64(3,4)5)63-62(66)56-54-52-50-48-46-44-42-40-38-36-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,36-39,45,47,53,55,60-61,65H,6-8,10,12-14,16,18-20,22,24-26,28,30-35,40-44,46,48-52,54,56-59H2,1-5H3,(H-,63,66,67,68)/b11-9-,17-15-,23-21-,29-27-,38-36-,39-37+,47-45+,55-53+
• InChIKey: ZYWHDZDQSABZSE-UETIIRCDSA-N
• XLogP: 17.18
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.55
LogP ≤ 5	17.18
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 [(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164509994) is [(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZYWHDZDQSABZSE-UETIIRCDSA-N. The full InChI is InChI=1S/C62H111N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-34-35-37-39-41-43-45-47-49-51-53-55-61(65)60(59-70-71(67,68)69-58-57-64(3,4)5)63-62(66)56-54-52-50-48-46-44-42-40-38-36-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,36-39,45,47,53,55,60-61,65H,6-8,10,12-14,16,18-20,22,24-26,28,30-35,40-44,46,48-52,54,56-59H2,1-5H3,(H-,63,66,67,68)/b11-9-,17-15-,23-21-,29-27-,38-36-,39-37+,47-45+,55-53+.

What are the key properties of [(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1011.55 g/mol, XLogP of 17.18, 52 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164509994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).