2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium

C31H65NO5P+ — CID 56970798

IUPAC2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H]1CCC[C@H]1OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C31H64NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-29-30-24-23-25-31(30)37-38(33,34)36-28-26-32(2,3)4/h30-31H,5-29H2,1-4H3/p+1/t30-,31+/m0/s1
InChIKeyMFMHPPIDBVMVBC-IOWSJCHKSA-O
MW562.84 g/mol
LogP9.05
Rot. Bonds27

About 2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 56970798) has the molecular formula C31H65NO5P+ and a molecular weight of 562.84 g/mol. Its IUPAC name is 2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID56970798
Molecular FormulaC31H65NO5P+
Molecular Weight562.84 g/mol
Exact Mass562.46
IUPAC Name2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H]1CCC[C@H]1OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C31H64NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-29-30-24-23-25-31(30)37-38(33,34)36-28-26-32(2,3)4/h30-31H,5-29H2,1-4H3/p+1/t30-,31+/m0/s1
InChIKeyMFMHPPIDBVMVBC-IOWSJCHKSA-O
XLogP9.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]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

[(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 56971024
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[[(2R,3R)-3-(hexadecoxymethyl)-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102378595
2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22841022
2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
CID 10580825
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
cyclohexyl nonyl hydrogen phosphate
CID 163645473
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[(2R)-2-amino-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11813200
hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium
CID 121392300
2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide
CID 10347218

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium (CID 56970798) is 2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCOC[C@@H]1CCC[C@H]1OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is MFMHPPIDBVMVBC-IOWSJCHKSA-O. The full InChI is InChI=1S/C31H64NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-29-30-24-23-25-31(30)37-38(33,34)36-28-26-32(2,3)4/h30-31H,5-29H2,1-4H3/p+1/t30-,31+/m0/s1.
What are the key properties of 2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 562.84 g/mol, XLogP of 9.05, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 56970798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).