2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C43H84N2O6P+ — CID 58587477

About 2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 58587477) has the molecular formula C43H84N2O6P+ and a molecular weight of 756.13 g/mol. Its IUPAC name is 2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 58587477
• Molecular Formula: C43H84N2O6P+
• Molecular Weight: 756.13 g/mol
• Exact Mass: 755.61
• IUPAC Name: 2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC#C/C(=C\CCCCCCCCCCCCC)[C@@H](O)C(C)(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H83N2O6P/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-36-41(46)44-43(4,39-51-52(48,49)50-38-37-45(5,6)7)42(47)40(34-10-3)35-32-30-28-26-24-22-20-18-16-14-12-9-2/h35,42,47H,8-9,11-33,36-39H2,1-7H3,(H-,44,46,48,49)/p+1/b40-35+/t42-,43?/m1/s1
• InChIKey: URKXFIFPGYGBTB-BOUTUDHHSA-O
• XLogP: 11.19
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.13
LogP ≤ 5	11.19
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 58587477) is 2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC#C/C(=C\CCCCCCCCCCCCC)[C@@H](O)C(C)(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is URKXFIFPGYGBTB-BOUTUDHHSA-O. The full InChI is InChI=1S/C43H83N2O6P/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-36-41(46)44-43(4,39-51-52(48,49)50-38-37-45(5,6)7)42(47)40(34-10-3)35-32-30-28-26-24-22-20-18-16-14-12-9-2/h35,42,47H,8-9,11-33,36-39H2,1-7H3,(H-,44,46,48,49)/p+1/b40-35+/t42-,43?/m1/s1.

What are the key properties of 2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 756.13 g/mol, XLogP of 11.19, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 58587477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).