2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C47H96N2O7P+ — CID 70679113

IUPAC2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
InChIInChI=1S/C47H95N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-33-36-39-46(51)47(52)48-44(42-56-57(53,54)55-41-40-49(4,5)6)45(50)38-35-32-29-27-24-25-28-31-34-37-43(2)3/h35,38,43-46,50-51H,7-34,36-37,39-42H2,1-6H3,(H-,48,52,53,54)/p+1/b38-35+/t44-,45+,46?/m0/s1
InChIKeyCCOVPWPRULOZOO-PLACYDAFSA-O
MW832.27 g/mol
LogP12.36
Rot. Bonds43

About 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 70679113) has the molecular formula C47H96N2O7P+ and a molecular weight of 832.27 g/mol. Its IUPAC name is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID70679113
Molecular FormulaC47H96N2O7P+
Molecular Weight832.27 g/mol
Exact Mass831.69
IUPAC Name2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
InChIInChI=1S/C47H95N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-33-36-39-46(51)47(52)48-44(42-56-57(53,54)55-41-40-49(4,5)6)45(50)38-35-32-29-27-24-25-28-31-34-37-43(2)3/h35,38,43-46,50-51H,7-34,36-37,39-42H2,1-6H3,(H-,48,52,53,54)/p+1/b38-35+/t44-,45+,46?/m0/s1
InChIKeyCCOVPWPRULOZOO-PLACYDAFSA-O
XLogP12.36
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.27
LogP ≤ 512.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 70679248
2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 102131986
[(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679187
[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679175
2-[[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 70679246
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate
CID 70699047
2-[hydroxy-[(Z,2S,3R)-3-hydroxy-2-(undecanoylamino)dodec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172991103
2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138196580
2-[hydroxy-[(E)-3-hydroxy-2-(pentatriacontanoylamino)octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138256043
2-[[(E)-2-(heptadecanoylamino)-3-hydroxyheptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138280186
2-[[(E)-2-(heptacosanoylamino)-3-hydroxypentadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138179571
2-[[(E)-2-(heptadecanoylamino)-3-hydroxyicos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138195988

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 70679113) is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C.
What is the InChIKey of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is CCOVPWPRULOZOO-PLACYDAFSA-O. The full InChI is InChI=1S/C47H95N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-33-36-39-46(51)47(52)48-44(42-56-57(53,54)55-41-40-49(4,5)6)45(50)38-35-32-29-27-24-25-28-31-34-37-43(2)3/h35,38,43-46,50-51H,7-34,36-37,39-42H2,1-6H3,(H-,48,52,53,54)/p+1/b38-35+/t44-,45+,46?/m0/s1.
What are the key properties of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 832.27 g/mol, XLogP of 12.36, 43 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 70679113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).