2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C44H81NO8P+ — CID 101008881

IUPAC2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCC#CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC#CCCCCCCCC
InChIInChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-9,11,13-20,22,24-41H2,1-5H3/p+1/t42-/m1/s1
InChIKeyQPMSWVPABPNBKC-HUESYALOSA-O
MW783.10 g/mol
LogP11.25
Rot. Bonds36

About 2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 101008881) has the molecular formula C44H81NO8P+ and a molecular weight of 783.10 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID101008881
Molecular FormulaC44H81NO8P+
Molecular Weight783.10 g/mol
Exact Mass782.57
IUPAC Name2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCC#CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC#CCCCCCCCC
InChIInChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-9,11,13-20,22,24-41H2,1-5H3/p+1/t42-/m1/s1
InChIKeyQPMSWVPABPNBKC-HUESYALOSA-O
XLogP11.25
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.10
LogP ≤ 511.25
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]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-[[(2R)-2,3-di(octadec-14-ynoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11600269
2-[[(2R)-3-docosanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313665
2-[hydroxy-[(2R)-3-tricosanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134781521
2-[hydroxy-(3-icosanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 78384206
2-[(2-heptacosanoyloxy-3-pentadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138189326
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-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 101008881) is 2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCC#CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC#CCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is QPMSWVPABPNBKC-HUESYALOSA-O. The full InChI is InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-9,11,13-20,22,24-41H2,1-5H3/p+1/t42-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 783.10 g/mol, XLogP of 11.25, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-2-octadec-9-ynoyloxy-3-octadec-14-ynoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101008881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).