2-[[(4E,8E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C38H72N2O6P+ — CID 138259431

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

2-[[(4E,8E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138259431) has the molecular formula C38H72N2O6P+ and a molecular weight of 683.98 g/mol. Its IUPAC name is 2-[[(4E,8E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(4E,8E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138259431
• Molecular Formula: C38H72N2O6P+
• Molecular Weight: 683.98 g/mol
• Exact Mass: 683.51
• IUPAC Name: 2-[[(4E,8E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\C/C=C\CCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCC
• InChI: InChI=1S/C38H71N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)39-36(35-46-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,26,28-29,31,36-37,41H,6-19,24-25,27,30,32-35H2,1-5H3,(H-,39,42,43,44)/p+1/b22-20-,23-21+,28-26-,31-29+
• InChIKey: SDMSDDMNJZCFKO-CNYCJXTGSA-O
• XLogP: 9.35
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.98
LogP ≤ 5	9.35
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)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(4E,8E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138259431) is 2-[[(4E,8E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is SDMSDDMNJZCFKO-CNYCJXTGSA-O. The full InChI is InChI=1S/C38H71N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)39-36(35-46-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,26,28-29,31,36-37,41H,6-19,24-25,27,30,32-35H2,1-5H3,(H-,39,42,43,44)/p+1/b22-20-,23-21+,28-26-,31-29+.

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

2-[[(4E,8E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 683.98 g/mol, XLogP of 9.35, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4E,8E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138259431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).