tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide

C17H36BrO2P — CID 18705686

IUPACtributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide
SMILESCCCC[P+](CCCC)(CCCC)CC1OCCCO1.[Br-]
InChIInChI=1S/C17H36O2P.BrH/c1-4-7-13-20(14-8-5-2,15-9-6-3)16-17-18-11-10-12-19-17;/h17H,4-16H2,1-3H3;1H/q+1;/p-1
InChIKeyJBKMIQBGAFQGNO-UHFFFAOYSA-M
MW383.35 g/mol
LogP2.17
Rot. Bonds11

About tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide

tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide (PubChem CID 18705686) has the molecular formula C17H36BrO2P and a molecular weight of 383.35 g/mol. Its IUPAC name is tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide.

Molecular Properties

Compound Nametributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide
PubChem CID18705686
Molecular FormulaC17H36BrO2P
Molecular Weight383.35 g/mol
Exact Mass382.16
IUPAC Nametributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide
SMILESCCCC[P+](CCCC)(CCCC)CC1OCCCO1.[Br-]
InChIInChI=1S/C17H36O2P.BrH/c1-4-7-13-20(14-8-5-2,15-9-6-3)16-17-18-11-10-12-19-17;/h17H,4-16H2,1-3H3;1H/q+1;/p-1
InChIKeyJBKMIQBGAFQGNO-UHFFFAOYSA-M
XLogP2.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tributyl(1,3-dioxolan-2-ylmethyl)phosphanium bromide
CID 22292430
2-dodecan-5-yl-1,3-dioxane
CID 174238614
2-(2-bromoethyl)-1,3-dioxane;pentane
CID 174799971
stibane;tetrabutylphosphanium;hexahydrofluoride
CID 172998203
tetrabutylphosphanium;fluoride;dihydrofluoride
CID 11823303
2-(2-octyldecyl)-1,3-dioxolane
CID 68995066
2-heptan-3-yl-1,3-dioxepane
CID 71392815
1-(1,3-dioxan-2-yl)butan-2-ol
CID 130148324
(2S)-1-(1,3-dioxan-2-yl)propan-2-ol
CID 14290520
2-(2-methylpropyl)-1,3-dioxane;2-(2-methylpropyl)-1,3-dioxolane
CID 157085874
1-(oxolan-2-yl)heptan-2-ol
CID 62606693
2-(2-pentylsulfanylethyl)-1,3-dioxane
CID 103912380

Frequently Asked Questions

What is the IUPAC name of tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide?
The IUPAC name of tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide (CID 18705686) is tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide.
What is the SMILES notation for tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide?
The canonical SMILES for tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide is CCCC[P+](CCCC)(CCCC)CC1OCCCO1.[Br-].
What is the InChIKey of tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide?
The InChIKey is JBKMIQBGAFQGNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36O2P.BrH/c1-4-7-13-20(14-8-5-2,15-9-6-3)16-17-18-11-10-12-19-17;/h17H,4-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide?
tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide has a molecular weight of 383.35 g/mol, XLogP of 2.17, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(1,3-dioxan-2-ylmethyl)phosphanium bromide is sourced from PubChem (CID 18705686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).