[(2E)-3-(tert-butoxy)-2-(methoxyimino)-3-oxopropyl]triphenylphosphanium bromide|[3-(tert-Butoxy)-2-(methoxyimino)-3-oxopropyl]-(triphenyl)phosphonium bromide|[(2E)-3-(tert-butoxy)-2-(methoxyimino)-3...

General Information

Structure

Molecular Formula

C₂₆H₂₉BrNO₃P

Molecular Mass

514.391121

Exact Mass

513.10684242

Charge

InChI

InChI=1S/C26H29NO3P.BrH/c1-26(2,3)30-25(28)24(27-29-4)20-31(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23;/h5-19H,20H2,1-4H3;1H/q+1;/p-1/b27-24-;

InChIKey

LNRNRPGAGWCFCV-XLKZBTFOSA-M

Canonic Smiles

CO/N=C(\C(=O)OC(C)(C)C)/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]

Isomeric Smiles

C(=N\OC)(\C(=O)OC(C)(C)C)/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

6.0080657

LogD (pH = 7.4)

6.0080657

Log P

6.0080657

Molar Refractivity

125.6289

Polarizability

49.39745

Polar Surface Area

47.89

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

[(2E)-3-(tert-butoxy)-2-(methoxyimino)-3-oxopropyl]triphenylphosphanium bromide

Synonyms

[3-(tert-Butoxy)-2-(methoxyimino)-3-oxopropyl]-(triphenyl)phosphonium bromide[3-(tert-butoxy)-2-(methoxyimino)-3-oxopropyl](triphenyl)phosphonium bromide

IUPAC Traditional name

[(2E)-3-(tert-butoxy)-2-(methoxyimino)-3-oxopropyl]triphenylphosphanium bromide

Names and Identifiers

Registration numbers

MDL Number

MFCD11553019

PubChem CID

45588207

PubChem SID

162046175

Registration numbers

Properties