2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C36H66N2O6P+ — CID 138239903

About 2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138239903) has the molecular formula C36H66N2O6P+ and a molecular weight of 653.91 g/mol. Its IUPAC name is 2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138239903
• Molecular Formula: C36H66N2O6P+
• Molecular Weight: 653.91 g/mol
• Exact Mass: 653.47
• IUPAC Name: 2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CC/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C36H65N2O6P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-36(40)37-34(33-44-45(41,42)43-32-31-38(3,4)5)35(39)29-27-25-23-21-17-15-13-11-9-7-2/h9,11,17,19-21,24,26-27,29,34-35,39H,6-8,10,12-16,18,22-23,25,28,30-33H2,1-5H3,(H-,37,40,41,42)/p+1/b11-9+,20-19-,21-17+,26-24-,29-27+
• InChIKey: PUZUVKRARSYXII-WSTATNKWSA-O
• XLogP: 8.34
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.91
LogP ≤ 5	8.34
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-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138239903) is 2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CC/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of 2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is PUZUVKRARSYXII-WSTATNKWSA-O. The full InChI is InChI=1S/C36H65N2O6P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-36(40)37-34(33-44-45(41,42)43-32-31-38(3,4)5)35(39)29-27-25-23-21-17-15-13-11-9-7-2/h9,11,17,19-21,24,26-27,29,34-35,39H,6-8,10,12-16,18,22-23,25,28,30-33H2,1-5H3,(H-,37,40,41,42)/p+1/b11-9+,20-19-,21-17+,26-24-,29-27+.

What are the key properties of 2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 653.91 g/mol, XLogP of 8.34, 29 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4E,8E,12E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxypentadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138239903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).