2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C23H50N2O5P+ — CID 5280613

IUPAC2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1
InChIKeyJLVSPVFPBBFMBE-HXSWCURESA-O
MW465.64 g/mol
LogP4.77
Rot. Bonds21

About 2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 5280613) has the molecular formula C23H50N2O5P+ and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID5280613
Molecular FormulaC23H50N2O5P+
Molecular Weight465.64 g/mol
Exact Mass465.35
IUPAC Name2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1
InChIKeyJLVSPVFPBBFMBE-HXSWCURESA-O
XLogP4.77
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 5280613) is 2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is JLVSPVFPBBFMBE-HXSWCURESA-O. The full InChI is InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1.
What are the key properties of 2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 465.64 g/mol, XLogP of 4.77, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 5280613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).