(4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide

C23H24BrO2P — CID 87185959

IUPAC(4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide
SMILES[2H]C([2H])(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C([2H])([2H])C(=O)O.[Br-]
InChIInChI=1S/C23H23O2P.BrH/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17H,10-11,18-19H2;1H/i10D2,18D2;
InChIKeyMLOSJPZSZWUDSK-VYPPCMRJSA-N
MW447.35 g/mol
LogP1.24
Rot. Bonds8

About (4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide

(4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide (PubChem CID 87185959) has the molecular formula C23H24BrO2P and a molecular weight of 447.35 g/mol. Its IUPAC name is (4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide
PubChem CID87185959
Molecular FormulaC23H24BrO2P
Molecular Weight447.35 g/mol
Exact Mass446.09
IUPAC Name(4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide
SMILES[2H]C([2H])(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C([2H])([2H])C(=O)O.[Br-]
InChIInChI=1S/C23H23O2P.BrH/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17H,10-11,18-19H2;1H/i10D2,18D2;
InChIKeyMLOSJPZSZWUDSK-VYPPCMRJSA-N
XLogP1.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-carboxy-2-deuterioethyl)-triphenylphosphanium
CID 139243686
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
2-carboxyethyl(triphenyl)phosphanium;molecular bromine;bromide
CID 102601236
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440
2-carboxyethyl(triphenyl)phosphanium;hydrochloride
CID 87824769
triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215
7-(carboxyamino)heptyl-triphenylphosphanium bromide
CID 135362749
triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium
CID 24864827
azane;6-hydroxyhexyl(triphenyl)phosphanium;bromide
CID 172743171
triphenyl(4-sulfanylbutyl)phosphanium bromide
CID 71353664

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide?
The IUPAC name of (4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide (CID 87185959) is (4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide.
What is the SMILES notation for (4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide?
The canonical SMILES for (4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide is [2H]C([2H])(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C([2H])([2H])C(=O)O.[Br-].
What is the InChIKey of (4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide?
The InChIKey is MLOSJPZSZWUDSK-VYPPCMRJSA-N. The full InChI is InChI=1S/C23H23O2P.BrH/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17H,10-11,18-19H2;1H/i10D2,18D2;.
What are the key properties of (4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide?
(4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide has a molecular weight of 447.35 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide is sourced from PubChem (CID 87185959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).