tributyl(4,4-dichlorobutyl)azanium chloride

C16H34Cl3N — CID 158270189

IUPACtributyl(4,4-dichlorobutyl)azanium chloride
SMILESCCCC[N+](CCCC)(CCCC)CCCC(Cl)Cl.[Cl-]
InChIInChI=1S/C16H34Cl2N.ClH/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-10-11-16(17)18;/h16H,4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyGIXWZRMMJSLOFU-UHFFFAOYSA-M
MW346.81 g/mol
LogP2.79
Rot. Bonds13

About tributyl(4,4-dichlorobutyl)azanium chloride

tributyl(4,4-dichlorobutyl)azanium chloride (PubChem CID 158270189) has the molecular formula C16H34Cl3N and a molecular weight of 346.81 g/mol. Its IUPAC name is tributyl(4,4-dichlorobutyl)azanium chloride.

Molecular Properties

Compound Nametributyl(4,4-dichlorobutyl)azanium chloride
PubChem CID158270189
Molecular FormulaC16H34Cl3N
Molecular Weight346.81 g/mol
Exact Mass345.18
IUPAC Nametributyl(4,4-dichlorobutyl)azanium chloride
SMILESCCCC[N+](CCCC)(CCCC)CCCC(Cl)Cl.[Cl-]
InChIInChI=1S/C16H34Cl2N.ClH/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-10-11-16(17)18;/h16H,4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyGIXWZRMMJSLOFU-UHFFFAOYSA-M
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1-dichloroheptane
CID 13184
tetrabutylazanium;chloride;hydrobromide
CID 160850218
bis(palladium(2+));bis(tetrabutylazanium);hexachloride
CID 51000427
gold(3+);tetrabutylazanium;tetrachloride
CID 25141921
iron;tetrabutylazanium;chloride
CID 157427266
dibutyl(dihexadecyl)azanium chloride
CID 87778770
1,1-dichloropentane;gallane
CID 174452216
tetrabutylazanium hydroxide
CID 2723671
tetrabutylazanium;pentahydrate
CID 173386676
dodecane;tetrabutylazanium
CID 173225937
butyl(tripentyl)azanium
CID 14022644
ethanol;tetrabutylazanium;chloride
CID 175552872

Frequently Asked Questions

What is the IUPAC name of tributyl(4,4-dichlorobutyl)azanium chloride?
The IUPAC name of tributyl(4,4-dichlorobutyl)azanium chloride (CID 158270189) is tributyl(4,4-dichlorobutyl)azanium chloride.
What is the SMILES notation for tributyl(4,4-dichlorobutyl)azanium chloride?
The canonical SMILES for tributyl(4,4-dichlorobutyl)azanium chloride is CCCC[N+](CCCC)(CCCC)CCCC(Cl)Cl.[Cl-].
What is the InChIKey of tributyl(4,4-dichlorobutyl)azanium chloride?
The InChIKey is GIXWZRMMJSLOFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34Cl2N.ClH/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-10-11-16(17)18;/h16H,4-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of tributyl(4,4-dichlorobutyl)azanium chloride?
tributyl(4,4-dichlorobutyl)azanium chloride has a molecular weight of 346.81 g/mol, XLogP of 2.79, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(4,4-dichlorobutyl)azanium chloride is sourced from PubChem (CID 158270189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).