2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C52H106N2O6P+ — CID 138196580

IUPAC2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H105N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-31-33-35-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-36-34-32-29-23-21-19-17-15-13-11-9-7-2/h43,45,50-51,55H,6-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/p+1/b45-43+
InChIKeyKQTDPXKDXMGKSQ-SKKHQMBASA-O
MW886.40 g/mol
LogP15.48
Rot. Bonds49

About 2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138196580) has the molecular formula C52H106N2O6P+ and a molecular weight of 886.40 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID138196580
Molecular FormulaC52H106N2O6P+
Molecular Weight886.40 g/mol
Exact Mass885.78
IUPAC Name2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H105N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-31-33-35-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-36-34-32-29-23-21-19-17-15-13-11-9-7-2/h43,45,50-51,55H,6-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/p+1/b45-43+
InChIKeyKQTDPXKDXMGKSQ-SKKHQMBASA-O
XLogP15.48
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds49
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.40
LogP ≤ 515.48
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'}

Analyze 2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-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-[[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 46891764
2-[hydroxy-[(E)-3-hydroxy-2-(tritriacontanoylamino)icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138144410
2-[hydroxy-[(E)-3-hydroxy-2-(tetradecanoylamino)heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138245471
2-[[(E)-2-(dotriacontanoylamino)-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138317179
2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138295217
2-[[(E)-2-(henicosanoylamino)-3-hydroxypentadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138252612
2-[[(E,2R,3S)-2-(dodecanoylamino)-3-hydroxyhenicos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134777081
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentacosanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134741689
2-[hydroxy-[(Z,2S,3R)-3-hydroxy-2-(undecanoylamino)dodec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172991103
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-[hydroxy-[(E)-3-hydroxy-2-(octatriacontanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138129693

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138196580) is 2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is KQTDPXKDXMGKSQ-SKKHQMBASA-O. The full InChI is InChI=1S/C52H105N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-31-33-35-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-36-34-32-29-23-21-19-17-15-13-11-9-7-2/h43,45,50-51,55H,6-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/p+1/b45-43+.
What are the key properties of 2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 886.40 g/mol, XLogP of 15.48, 49 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138196580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).