tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium

C13H31NO4P+ — CID 18620015

IUPACtert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium
SMILESCCOP(=O)(OCC)[N+](O)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H31NO4P/c1-9-17-19(16,18-10-2)14(15,13(6,7)8)11-12(3,4)5/h15H,9-11H2,1-8H3/q+1
InChIKeyCXYADTGRLXRSBU-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium

tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium (PubChem CID 18620015) has the molecular formula C13H31NO4P+ and a molecular weight of 296.37 g/mol. Its IUPAC name is tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium.

Molecular Properties

Compound Nametert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium
PubChem CID18620015
Molecular FormulaC13H31NO4P+
Molecular Weight296.37 g/mol
Exact Mass296.20
IUPAC Nametert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium
SMILESCCOP(=O)(OCC)[N+](O)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H31NO4P/c1-9-17-19(16,18-10-2)14(15,13(6,7)8)11-12(3,4)5/h15H,9-11H2,1-8H3/q+1
InChIKeyCXYADTGRLXRSBU-UHFFFAOYSA-N
XLogP4.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium 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 tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium?
The IUPAC name of tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium (CID 18620015) is tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium.
What is the SMILES notation for tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium?
The canonical SMILES for tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium is CCOP(=O)(OCC)[N+](O)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium?
The InChIKey is CXYADTGRLXRSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31NO4P/c1-9-17-19(16,18-10-2)14(15,13(6,7)8)11-12(3,4)5/h15H,9-11H2,1-8H3/q+1.
What are the key properties of tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium?
tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium has a molecular weight of 296.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diethoxyphosphoryl-(2,2-dimethylpropyl)-hydroxyazanium is sourced from PubChem (CID 18620015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).