2-[[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C37H72N2O6P+ — CID 138302723

About 2-[[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138302723) has the molecular formula C37H72N2O6P+ and a molecular weight of 671.97 g/mol. Its IUPAC name is 2-[[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138302723
• Molecular Formula: C37H72N2O6P+
• Molecular Weight: 671.97 g/mol
• Exact Mass: 671.51
• IUPAC Name: 2-[[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyhexadec-4-enoxy]-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/CCCCCCCCCCC
• InChI: InChI=1S/C37H71N2O6P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-37(41)38-35(34-45-46(42,43)44-33-32-39(3,4)5)36(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h19,21,25,27-28,30,35-36,40H,6-18,20,22-24,26,29,31-34H2,1-5H3,(H-,38,41,42,43)/p+1/b21-19-,27-25-,30-28+
• InChIKey: YBJPPCGVVIONEJ-HBSCIMFPSA-O
• XLogP: 9.18
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.97
LogP ≤ 5	9.18
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-[[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138302723) is 2-[[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyhexadec-4-enoxy]-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/CCCCCCCCCCC.

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

The InChIKey is YBJPPCGVVIONEJ-HBSCIMFPSA-O. The full InChI is InChI=1S/C37H71N2O6P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-37(41)38-35(34-45-46(42,43)44-33-32-39(3,4)5)36(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h19,21,25,27-28,30,35-36,40H,6-18,20,22-24,26,29,31-34H2,1-5H3,(H-,38,41,42,43)/p+1/b21-19-,27-25-,30-28+.

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

2-[[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 671.97 g/mol, XLogP of 9.18, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138302723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).