2-bromoethyl(tricyclohexyl)azanium chloride

C20H37BrClN — CID 163362424

IUPAC2-bromoethyl(tricyclohexyl)azanium chloride
SMILESBrCC[N+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Cl-]
InChIInChI=1S/C20H37BrN.ClH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h18-20H,1-17H2;1H/q+1;/p-1
InChIKeyLVSNHUWYQFEEJA-UHFFFAOYSA-M
MW406.88 g/mol
LogP3.20
Rot. Bonds5

About 2-bromoethyl(tricyclohexyl)azanium chloride

2-bromoethyl(tricyclohexyl)azanium chloride (PubChem CID 163362424) has the molecular formula C20H37BrClN and a molecular weight of 406.88 g/mol. Its IUPAC name is 2-bromoethyl(tricyclohexyl)azanium chloride.

Molecular Properties

Compound Name2-bromoethyl(tricyclohexyl)azanium chloride
PubChem CID163362424
Molecular FormulaC20H37BrClN
Molecular Weight406.88 g/mol
Exact Mass405.18
IUPAC Name2-bromoethyl(tricyclohexyl)azanium chloride
SMILESBrCC[N+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Cl-]
InChIInChI=1S/C20H37BrN.ClH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h18-20H,1-17H2;1H/q+1;/p-1
InChIKeyLVSNHUWYQFEEJA-UHFFFAOYSA-M
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 53.20
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'}

Analyze 2-bromoethyl(tricyclohexyl)azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-4-bromobut-1-enyl]cycloheptane
CID 82934609
cyclodecyl(trimethyl)azanium chloride
CID 134900881
cyclohexyl-dimethyl-sulfanylazanium
CID 143973159
tetra(cyclodecyl)azanium bromide
CID 139704805
2-cycloundecylacetonitrile
CID 89159933
cyclohexyl(triethyl)azanium;hydroiodide
CID 126960224
2,4-dibromobutylcyclohexane
CID 118255145
cyclododecyl(trimethyl)azanium bromide
CID 175020477
magnesium;bromomethylcyclopentane;hydride
CID 173045510
tricyclohexylgermane
CID 6284880
cyclopentadecylmethylcyclopentadecane
CID 91804599
5-bromopent-2-en-2-ylcyclopentane
CID 72698250

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl(tricyclohexyl)azanium chloride?
The IUPAC name of 2-bromoethyl(tricyclohexyl)azanium chloride (CID 163362424) is 2-bromoethyl(tricyclohexyl)azanium chloride.
What is the SMILES notation for 2-bromoethyl(tricyclohexyl)azanium chloride?
The canonical SMILES for 2-bromoethyl(tricyclohexyl)azanium chloride is BrCC[N+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Cl-].
What is the InChIKey of 2-bromoethyl(tricyclohexyl)azanium chloride?
The InChIKey is LVSNHUWYQFEEJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H37BrN.ClH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h18-20H,1-17H2;1H/q+1;/p-1.
What are the key properties of 2-bromoethyl(tricyclohexyl)azanium chloride?
2-bromoethyl(tricyclohexyl)azanium chloride has a molecular weight of 406.88 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl(tricyclohexyl)azanium chloride is sourced from PubChem (CID 163362424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).