(2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide

C22H22BrO2P — CID 155889360

IUPAC(2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide
SMILES[13CH3][13CH2]OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H22O2P.BrH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1/i1+1,2+1;
InChIKeyVJVZPTPOYCJFNI-AWQJXPNKSA-M
MW431.28 g/mol
LogP0.55
Rot. Bonds6

About (2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide

(2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide (PubChem CID 155889360) has the molecular formula C22H22BrO2P and a molecular weight of 431.28 g/mol. Its IUPAC name is (2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide
PubChem CID155889360
Molecular FormulaC22H22BrO2P
Molecular Weight431.28 g/mol
Exact Mass430.06
IUPAC Name(2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide
SMILES[13CH3][13CH2]OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H22O2P.BrH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1/i1+1,2+1;
InChIKeyVJVZPTPOYCJFNI-AWQJXPNKSA-M
XLogP0.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium 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-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide?
The IUPAC name of (2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide (CID 155889360) is (2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide.
What is the SMILES notation for (2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide?
The canonical SMILES for (2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide is [13CH3][13CH2]OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide?
The InChIKey is VJVZPTPOYCJFNI-AWQJXPNKSA-M. The full InChI is InChI=1S/C22H22O2P.BrH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1/i1+1,2+1;.
What are the key properties of (2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide?
(2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide has a molecular weight of 431.28 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-(1,2-13C2)ethoxy-2-oxoethyl)-triphenylphosphanium bromide is sourced from PubChem (CID 155889360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).