3,3-diethoxybutyl(triphenyl)phosphanium bromide

C26H32BrO2P — CID 87799243

IUPAC3,3-diethoxybutyl(triphenyl)phosphanium bromide
SMILESCCOC(C)(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCC.[Br-]
InChIInChI=1S/C26H32O2P.BrH/c1-4-27-26(3,28-5-2)21-22-29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25;/h6-20H,4-5,21-22H2,1-3H3;1H/q+1;/p-1
InChIKeyQRTCLIALZZFLFZ-UHFFFAOYSA-M
MW487.42 g/mol
LogP2.16
Rot. Bonds10

About 3,3-diethoxybutyl(triphenyl)phosphanium bromide

3,3-diethoxybutyl(triphenyl)phosphanium bromide (PubChem CID 87799243) has the molecular formula C26H32BrO2P and a molecular weight of 487.42 g/mol. Its IUPAC name is 3,3-diethoxybutyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name3,3-diethoxybutyl(triphenyl)phosphanium bromide
PubChem CID87799243
Molecular FormulaC26H32BrO2P
Molecular Weight487.42 g/mol
Exact Mass486.13
IUPAC Name3,3-diethoxybutyl(triphenyl)phosphanium bromide
SMILESCCOC(C)(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCC.[Br-]
InChIInChI=1S/C26H32O2P.BrH/c1-4-27-26(3,28-5-2)21-22-29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25;/h6-20H,4-5,21-22H2,1-3H3;1H/q+1;/p-1
InChIKeyQRTCLIALZZFLFZ-UHFFFAOYSA-M
XLogP2.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethylbutyl(triphenyl)phosphanium bromide
CID 71363385
triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215
triphenyl(propyl)phosphanium;hydrochloride
CID 118516578
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
(4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium
CID 59411838
palladium;triphenyl(2-triphenylphosphaniumylethyl)phosphanium
CID 87290696
nonyl(triphenyl)phosphanium;phosphane;bromide
CID 174988859
5,5-diethoxypentyl(triphenyl)phosphanium
CID 156628237
hexyl(triphenyl)phosphanium
CID 2724570
13,13-diethoxytridecyl(triphenyl)phosphanium
CID 156628251
[(Z)-hex-3-enyl]-triphenylphosphanium
CID 10993587
hex-3-enyl(triphenyl)phosphanium
CID 73026873

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxybutyl(triphenyl)phosphanium bromide?
The IUPAC name of 3,3-diethoxybutyl(triphenyl)phosphanium bromide (CID 87799243) is 3,3-diethoxybutyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 3,3-diethoxybutyl(triphenyl)phosphanium bromide?
The canonical SMILES for 3,3-diethoxybutyl(triphenyl)phosphanium bromide is CCOC(C)(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCC.[Br-].
What is the InChIKey of 3,3-diethoxybutyl(triphenyl)phosphanium bromide?
The InChIKey is QRTCLIALZZFLFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32O2P.BrH/c1-4-27-26(3,28-5-2)21-22-29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25;/h6-20H,4-5,21-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3,3-diethoxybutyl(triphenyl)phosphanium bromide?
3,3-diethoxybutyl(triphenyl)phosphanium bromide has a molecular weight of 487.42 g/mol, XLogP of 2.16, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxybutyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 87799243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).