[(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C20H28NO6P — CID 68911842

IUPAC[(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H28NO6P/c1-21(2,3)14-15-25-28(22,23)26-17-20(27-19-12-8-5-9-13-19)16-24-18-10-6-4-7-11-18/h4-13,20H,14-17H2,1-3H3/t20-/m1/s1
InChIKeyIONQCUNMRFMLJS-HXUWFJFHSA-N
MW409.42 g/mol
LogP2.72
Rot. Bonds12

About [(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 68911842) has the molecular formula C20H28NO6P and a molecular weight of 409.42 g/mol. Its IUPAC name is [(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID68911842
Molecular FormulaC20H28NO6P
Molecular Weight409.42 g/mol
Exact Mass409.17
IUPAC Name[(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H28NO6P/c1-21(2,3)14-15-25-28(22,23)26-17-20(27-19-12-8-5-9-13-19)16-24-18-10-6-4-7-11-18/h4-13,20H,14-17H2,1-3H3/t20-/m1/s1
InChIKeyIONQCUNMRFMLJS-HXUWFJFHSA-N
XLogP2.72
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 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(2-phenoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 10881215
[(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177476202
[3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 14482110
[2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 44578062
2-[2,3-bis(2-methylphenoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 175436489
[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10772662
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(2R)-2-acetyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779495
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
[(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87170931
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 68911842) is [(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COc1ccccc1)Oc1ccccc1.
What is the InChIKey of [(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is IONQCUNMRFMLJS-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H28NO6P/c1-21(2,3)14-15-25-28(22,23)26-17-20(27-19-12-8-5-9-13-19)16-24-18-10-6-4-7-11-18/h4-13,20H,14-17H2,1-3H3/t20-/m1/s1.
What are the key properties of [(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 409.42 g/mol, XLogP of 2.72, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 68911842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).