2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C60H98N2O6P+ — CID 164507506

About 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164507506) has the molecular formula C60H98N2O6P+ and a molecular weight of 974.43 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164507506
• Molecular Formula: C60H98N2O6P+
• Molecular Weight: 974.43 g/mol
• Exact Mass: 973.72
• IUPAC Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCC
• InChI: InChI=1S/C60H97N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-60(64)61-58(57-68-69(65,66)67-56-55-62(3,4)5)59(63)53-51-49-47-45-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-45,51,53,58-59,63H,6-7,9,11-13,15,18,21,24,27,30,33,36,39,42,46-50,52,54-57H2,1-5H3,(H-,61,64,65,66)/p+1/b10-8-,16-14-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,45-17+,53-51+
• InChIKey: ZUCJQQSOKSNVRW-MVNDMBHGSA-O
• XLogP: 15.91
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 45
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.43
LogP ≤ 5	15.91
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-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164507506) is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZUCJQQSOKSNVRW-MVNDMBHGSA-O. The full InChI is InChI=1S/C60H97N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-60(64)61-58(57-68-69(65,66)67-56-55-62(3,4)5)59(63)53-51-49-47-45-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-45,51,53,58-59,63H,6-7,9,11-13,15,18,21,24,27,30,33,36,39,42,46-50,52,54-57H2,1-5H3,(H-,61,64,65,66)/p+1/b10-8-,16-14-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,45-17+,53-51+.

What are the key properties of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 974.43 g/mol, XLogP of 15.91, 45 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164507506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).