2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H81NO16P+ — CID 101420951

IUPAC2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCOC(=O)CCCCCCC(=O)OCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCOC(=O)CCCCCCC(=O)OCC
InChIInChI=1S/C44H80NO16P/c1-6-54-39(46)26-19-12-14-21-28-41(48)56-33-24-16-8-10-18-30-43(50)58-36-38(37-60-62(52,53)59-35-32-45(3,4)5)61-44(51)31-23-11-9-17-25-34-57-42(49)29-22-15-13-20-27-40(47)55-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1
InChIKeyJAYVFYAYOHDLPM-KXQOOQHDSA-O
MW911.10 g/mol
LogP7.86
Rot. Bonds42

About 2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 101420951) has the molecular formula C44H81NO16P+ and a molecular weight of 911.10 g/mol. Its IUPAC name is 2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID101420951
Molecular FormulaC44H81NO16P+
Molecular Weight911.10 g/mol
Exact Mass910.53
IUPAC Name2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCOC(=O)CCCCCCC(=O)OCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCOC(=O)CCCCCCC(=O)OCC
InChIInChI=1S/C44H80NO16P/c1-6-54-39(46)26-19-12-14-21-28-41(48)56-33-24-16-8-10-18-30-43(50)58-36-38(37-60-62(52,53)59-35-32-45(3,4)5)61-44(51)31-23-11-9-17-25-34-57-42(49)29-22-15-13-20-27-40(47)55-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1
InChIKeyJAYVFYAYOHDLPM-KXQOOQHDSA-O
XLogP7.86
TPSA213.56 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.10
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]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-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 101420951) is 2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCOC(=O)CCCCCCC(=O)OCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCOC(=O)CCCCCCC(=O)OCC.
What is the InChIKey of 2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is JAYVFYAYOHDLPM-KXQOOQHDSA-O. The full InChI is InChI=1S/C44H80NO16P/c1-6-54-39(46)26-19-12-14-21-28-41(48)56-33-24-16-8-10-18-30-43(50)58-36-38(37-60-62(52,53)59-35-32-45(3,4)5)61-44(51)31-23-11-9-17-25-34-57-42(49)29-22-15-13-20-27-40(47)55-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1.
What are the key properties of 2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 911.10 g/mol, XLogP of 7.86, 42 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101420951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).