3-hydroxypropyl(triphenyl)phosphanium bromide

C21H22BrOP — CID 11025793

IUPAC3-hydroxypropyl(triphenyl)phosphanium bromide
SMILESOCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H22OP.BrH/c22-17-10-18-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16,22H,10,17-18H2;1H/q+1;/p-1
InChIKeyAHYDCPUKEAXCKZ-UHFFFAOYSA-M
MW401.28 g/mol
LogP0.37
Rot. Bonds6

About 3-hydroxypropyl(triphenyl)phosphanium bromide

3-hydroxypropyl(triphenyl)phosphanium bromide (PubChem CID 11025793) has the molecular formula C21H22BrOP and a molecular weight of 401.28 g/mol. Its IUPAC name is 3-hydroxypropyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name3-hydroxypropyl(triphenyl)phosphanium bromide
PubChem CID11025793
Molecular FormulaC21H22BrOP
Molecular Weight401.28 g/mol
Exact Mass400.06
IUPAC Name3-hydroxypropyl(triphenyl)phosphanium bromide
SMILESOCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H22OP.BrH/c22-17-10-18-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16,22H,10,17-18H2;1H/q+1;/p-1
InChIKeyAHYDCPUKEAXCKZ-UHFFFAOYSA-M
XLogP0.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 50.37
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-hydroxypropyl(triphenyl)phosphanium bromide?
The IUPAC name of 3-hydroxypropyl(triphenyl)phosphanium bromide (CID 11025793) is 3-hydroxypropyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 3-hydroxypropyl(triphenyl)phosphanium bromide?
The canonical SMILES for 3-hydroxypropyl(triphenyl)phosphanium bromide is OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 3-hydroxypropyl(triphenyl)phosphanium bromide?
The InChIKey is AHYDCPUKEAXCKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22OP.BrH/c22-17-10-18-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16,22H,10,17-18H2;1H/q+1;/p-1.
What are the key properties of 3-hydroxypropyl(triphenyl)phosphanium bromide?
3-hydroxypropyl(triphenyl)phosphanium bromide has a molecular weight of 401.28 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 11025793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).