trimethyl(trichloromethyl)azanium bromide

C4H9BrCl3N — CID 174952427

IUPACtrimethyl(trichloromethyl)azanium bromide
SMILESC[N+](C)(C)C(Cl)(Cl)Cl.[Br-]
InChIInChI=1S/C4H9Cl3N.BrH/c1-8(2,3)4(5,6)7;/h1-3H3;1H/q+1;/p-1
InChIKeyWBENXNSJEHLWRB-UHFFFAOYSA-M
MW257.39 g/mol
LogP-0.98
Rot. Bonds

About trimethyl(trichloromethyl)azanium bromide

trimethyl(trichloromethyl)azanium bromide (PubChem CID 174952427) has the molecular formula C4H9BrCl3N and a molecular weight of 257.39 g/mol. Its IUPAC name is trimethyl(trichloromethyl)azanium bromide.

Molecular Properties

Compound Nametrimethyl(trichloromethyl)azanium bromide
PubChem CID174952427
Molecular FormulaC4H9BrCl3N
Molecular Weight257.39 g/mol
Exact Mass254.90
IUPAC Nametrimethyl(trichloromethyl)azanium bromide
SMILESC[N+](C)(C)C(Cl)(Cl)Cl.[Br-]
InChIInChI=1S/C4H9Cl3N.BrH/c1-8(2,3)4(5,6)7;/h1-3H3;1H/q+1;/p-1
InChIKeyWBENXNSJEHLWRB-UHFFFAOYSA-M
XLogP-0.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.39
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl(trimethyl)azanium bromide
CID 23065042
(1,1-dichloro-2-oxoethyl)-trimethylazanium
CID 22401245
(1,1-dichloro-2-hydroxypropyl)-trimethylazanium
CID 174868061
tetramethylazanium;2,2,2-trichloroacetic acid
CID 19752148
(2-chloro-2-methylpropyl)-trimethylazanium iodide
CID 2780485
2,2-dichloropropane;zinc
CID 162195997
2-hydroxypropan-2-yl(trimethyl)azanium hydroxide
CID 88654299
chloromethane;silane
CID 174740640
chloromethane;chromium
CID 88680076
tetra((113C)methyl)azanium
CID 171381348
chloromethane;germane
CID 161487169
N-methylmethanamine;tetrachloromethane
CID 87872329

Frequently Asked Questions

What is the IUPAC name of trimethyl(trichloromethyl)azanium bromide?
The IUPAC name of trimethyl(trichloromethyl)azanium bromide (CID 174952427) is trimethyl(trichloromethyl)azanium bromide.
What is the SMILES notation for trimethyl(trichloromethyl)azanium bromide?
The canonical SMILES for trimethyl(trichloromethyl)azanium bromide is C[N+](C)(C)C(Cl)(Cl)Cl.[Br-].
What is the InChIKey of trimethyl(trichloromethyl)azanium bromide?
The InChIKey is WBENXNSJEHLWRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9Cl3N.BrH/c1-8(2,3)4(5,6)7;/h1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl(trichloromethyl)azanium bromide?
trimethyl(trichloromethyl)azanium bromide has a molecular weight of 257.39 g/mol, XLogP of -0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(trichloromethyl)azanium bromide is sourced from PubChem (CID 174952427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).