2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide

C17H23BrNO4P — CID 3066187

IUPAC2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide
SMILESC[N+](C)(C)CCOP(=O)(Oc1ccccc1)Oc1ccccc1.[Br-]
InChIInChI=1S/C17H23NO4P.BrH/c1-18(2,3)14-15-20-23(19,21-16-10-6-4-7-11-16)22-17-12-8-5-9-13-17;/h4-13H,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyRYAAXMPCQJRMOD-UHFFFAOYSA-M
MW416.25 g/mol
LogP0.98
Rot. Bonds8

About 2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide

2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide (PubChem CID 3066187) has the molecular formula C17H23BrNO4P and a molecular weight of 416.25 g/mol. Its IUPAC name is 2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide.

Molecular Properties

Compound Name2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide
PubChem CID3066187
Molecular FormulaC17H23BrNO4P
Molecular Weight416.25 g/mol
Exact Mass415.05
IUPAC Name2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide
SMILESC[N+](C)(C)CCOP(=O)(Oc1ccccc1)Oc1ccccc1.[Br-]
InChIInChI=1S/C17H23NO4P.BrH/c1-18(2,3)14-15-20-23(19,21-16-10-6-4-7-11-16)22-17-12-8-5-9-13-17;/h4-13H,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyRYAAXMPCQJRMOD-UHFFFAOYSA-M
XLogP0.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide?
The IUPAC name of 2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide (CID 3066187) is 2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide.
What is the SMILES notation for 2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide?
The canonical SMILES for 2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide is C[N+](C)(C)CCOP(=O)(Oc1ccccc1)Oc1ccccc1.[Br-].
What is the InChIKey of 2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide?
The InChIKey is RYAAXMPCQJRMOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23NO4P.BrH/c1-18(2,3)14-15-20-23(19,21-16-10-6-4-7-11-16)22-17-12-8-5-9-13-17;/h4-13H,14-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide?
2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide has a molecular weight of 416.25 g/mol, XLogP of 0.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenoxyphosphoryloxyethyl(trimethyl)azanium bromide is sourced from PubChem (CID 3066187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).