bromomethyl-ethyl-methyl-propylazanium

C7H17BrN+ — CID 123781135

IUPACbromomethyl-ethyl-methyl-propylazanium
SMILESCCC[N+](C)(CC)CBr
InChIInChI=1S/C7H17BrN/c1-4-6-9(3,5-2)7-8/h4-7H2,1-3H3/q+1
InChIKeyOTXFGVOTQBWXAA-UHFFFAOYSA-N
MW195.12 g/mol
LogP2.22
Rot. Bonds4

About bromomethyl-ethyl-methyl-propylazanium

bromomethyl-ethyl-methyl-propylazanium (PubChem CID 123781135) has the molecular formula C7H17BrN+ and a molecular weight of 195.12 g/mol. Its IUPAC name is bromomethyl-ethyl-methyl-propylazanium.

Molecular Properties

Compound Namebromomethyl-ethyl-methyl-propylazanium
PubChem CID123781135
Molecular FormulaC7H17BrN+
Molecular Weight195.12 g/mol
Exact Mass194.05
IUPAC Namebromomethyl-ethyl-methyl-propylazanium
SMILESCCC[N+](C)(CC)CBr
InChIInChI=1S/C7H17BrN/c1-4-6-9(3,5-2)7-8/h4-7H2,1-3H3/q+1
InChIKeyOTXFGVOTQBWXAA-UHFFFAOYSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.12
LogP ≤ 52.22
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

ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium
CID 15871992
bromomethyl-methyl-dipentylazanium
CID 139954318
ethyl-(methoxymethyl)-methyl-propylazanium
CID 87334000
bromomethyl-methyl-octyl-pentylazanium
CID 139954157
bromomethyl-hexyl-methyl-octylazanium iodide
CID 139954341
dibutyl-ethyl-methylazanium;ethyl-hexyl-methyl-propylazanium
CID 87517181
bromomethyl-methyl-octyl-pentylazanium bromide
CID 139954156
bromomethyl-hexyl-methyl-octylazanium chloride
CID 139955958
bis(hydroxymethyl)-methyl-propylazanium
CID 174797538
2-carboxyethyl-ethyl-methyl-propylazanium
CID 159284407
dibutyl-ethyl-methylazanium chloride
CID 22486999
bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium
CID 159063844

Frequently Asked Questions

What is the IUPAC name of bromomethyl-ethyl-methyl-propylazanium?
The IUPAC name of bromomethyl-ethyl-methyl-propylazanium (CID 123781135) is bromomethyl-ethyl-methyl-propylazanium.
What is the SMILES notation for bromomethyl-ethyl-methyl-propylazanium?
The canonical SMILES for bromomethyl-ethyl-methyl-propylazanium is CCC[N+](C)(CC)CBr.
What is the InChIKey of bromomethyl-ethyl-methyl-propylazanium?
The InChIKey is OTXFGVOTQBWXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17BrN/c1-4-6-9(3,5-2)7-8/h4-7H2,1-3H3/q+1.
What are the key properties of bromomethyl-ethyl-methyl-propylazanium?
bromomethyl-ethyl-methyl-propylazanium has a molecular weight of 195.12 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl-ethyl-methyl-propylazanium is sourced from PubChem (CID 123781135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).