(2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C21H30NO6P — CID 44577605

IUPAC(2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC(COCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H30NO6P/c1-22(2,3)14-15-26-29(23,24)27-18-21(28-20-12-8-5-9-13-20)17-25-16-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3
InChIKeyXXFYMVMKLFUROC-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.86
Rot. Bonds13

About (2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 44577605) has the molecular formula C21H30NO6P and a molecular weight of 423.45 g/mol. Its IUPAC name is (2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID44577605
Molecular FormulaC21H30NO6P
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name(2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC(COCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H30NO6P/c1-22(2,3)14-15-26-29(23,24)27-18-21(28-20-12-8-5-9-13-20)17-25-16-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3
InChIKeyXXFYMVMKLFUROC-UHFFFAOYSA-N
XLogP2.86
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.86
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 44577605) is (2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCC(COCc1ccccc1)Oc1ccccc1.
What is the InChIKey of (2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is XXFYMVMKLFUROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO6P/c1-22(2,3)14-15-26-29(23,24)27-18-21(28-20-12-8-5-9-13-20)17-25-16-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3.
What are the key properties of (2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 423.45 g/mol, XLogP of 2.86, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 44577605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).