2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium

C51H103NO8P+ — CID 5313566

IUPAC2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C51H102NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52(3,4)5)47-57-50(53)43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/p+1
InChIKeyMEZWWTDHZFNSFM-UHFFFAOYSA-O
MW889.36 g/mol
LogP15.53
Rot. Bonds49

About 2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 5313566) has the molecular formula C51H103NO8P+ and a molecular weight of 889.36 g/mol. Its IUPAC name is 2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID5313566
Molecular FormulaC51H103NO8P+
Molecular Weight889.36 g/mol
Exact Mass888.74
IUPAC Name2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C51H102NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52(3,4)5)47-57-50(53)43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/p+1
InChIKeyMEZWWTDHZFNSFM-UHFFFAOYSA-O
XLogP15.53
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.36
LogP ≤ 515.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)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-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71668394
2-[(3-hexanoyloxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313802
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium (CID 5313566) is 2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is MEZWWTDHZFNSFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H102NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52(3,4)5)47-57-50(53)43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 889.36 g/mol, XLogP of 15.53, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 5313566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).