3-carboxypropyl(triphenyl)phosphanium bromide

C22H22BrO2P — CID 10717451

IUPAC3-carboxypropyl(triphenyl)phosphanium bromide
SMILESO=C(O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H21O2P.BrH/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H
InChIKeyNKVJKVMGJABKHV-UHFFFAOYSA-N
MW429.29 g/mol
LogP0.85
Rot. Bonds7

About 3-carboxypropyl(triphenyl)phosphanium bromide

3-carboxypropyl(triphenyl)phosphanium bromide (PubChem CID 10717451) has the molecular formula C22H22BrO2P and a molecular weight of 429.29 g/mol. Its IUPAC name is 3-carboxypropyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name3-carboxypropyl(triphenyl)phosphanium bromide
PubChem CID10717451
Molecular FormulaC22H22BrO2P
Molecular Weight429.29 g/mol
Exact Mass428.05
IUPAC Name3-carboxypropyl(triphenyl)phosphanium bromide
SMILESO=C(O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H21O2P.BrH/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H
InChIKeyNKVJKVMGJABKHV-UHFFFAOYSA-N
XLogP0.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl(triphenyl)phosphanium bromide?
The IUPAC name of 3-carboxypropyl(triphenyl)phosphanium bromide (CID 10717451) is 3-carboxypropyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 3-carboxypropyl(triphenyl)phosphanium bromide?
The canonical SMILES for 3-carboxypropyl(triphenyl)phosphanium bromide is O=C(O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 3-carboxypropyl(triphenyl)phosphanium bromide?
The InChIKey is NKVJKVMGJABKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O2P.BrH/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H.
What are the key properties of 3-carboxypropyl(triphenyl)phosphanium bromide?
3-carboxypropyl(triphenyl)phosphanium bromide has a molecular weight of 429.29 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 10717451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).