2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C62H125NO8PS2+ — CID 154706283

IUPAC2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCSCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCSCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H124NO8PS2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54-73-56-50-61(64)68-58-60(59-70-72(66,67)69-53-52-63(3,4)5)71-62(65)51-57-74-55-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h60H,6-59H2,1-5H3/p+1
InChIKeyPRHOWNWDBGZMCS-UHFFFAOYSA-O
MW1107.79 g/mol
LogP19.73
Rot. Bonds62

About 2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 154706283) has the molecular formula C62H125NO8PS2+ and a molecular weight of 1107.79 g/mol. Its IUPAC name is 2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID154706283
Molecular FormulaC62H125NO8PS2+
Molecular Weight1107.79 g/mol
Exact Mass1106.86
IUPAC Name2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCSCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCSCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H124NO8PS2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54-73-56-50-61(64)68-58-60(59-70-72(66,67)69-53-52-63(3,4)5)71-62(65)51-57-74-55-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h60H,6-59H2,1-5H3/p+1
InChIKeyPRHOWNWDBGZMCS-UHFFFAOYSA-O
XLogP19.73
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds62
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.79
LogP ≤ 519.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)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-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 154706283) is 2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCSCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCSCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is PRHOWNWDBGZMCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H124NO8PS2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54-73-56-50-61(64)68-58-60(59-70-72(66,67)69-53-52-63(3,4)5)71-62(65)51-57-74-55-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h60H,6-59H2,1-5H3/p+1.
What are the key properties of 2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1107.79 g/mol, XLogP of 19.73, 62 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 154706283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).