bromomethyl-methyl-dipentylazanium

C12H27BrN+ — CID 139954318

IUPACbromomethyl-methyl-dipentylazanium
SMILESCCCCC[N+](C)(CBr)CCCCC
InChIInChI=1S/C12H27BrN/c1-4-6-8-10-14(3,12-13)11-9-7-5-2/h4-12H2,1-3H3/q+1
InChIKeyYUMSJDXCGBHBCP-UHFFFAOYSA-N
MW265.26 g/mol
LogP4.17
Rot. Bonds9

About bromomethyl-methyl-dipentylazanium

bromomethyl-methyl-dipentylazanium (PubChem CID 139954318) has the molecular formula C12H27BrN+ and a molecular weight of 265.26 g/mol. Its IUPAC name is bromomethyl-methyl-dipentylazanium.

Molecular Properties

Compound Namebromomethyl-methyl-dipentylazanium
PubChem CID139954318
Molecular FormulaC12H27BrN+
Molecular Weight265.26 g/mol
Exact Mass264.13
IUPAC Namebromomethyl-methyl-dipentylazanium
SMILESCCCCC[N+](C)(CBr)CCCCC
InChIInChI=1S/C12H27BrN/c1-4-6-8-10-14(3,12-13)11-9-7-5-2/h4-12H2,1-3H3/q+1
InChIKeyYUMSJDXCGBHBCP-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

bromomethyl-methyl-octyl-pentylazanium
CID 139954157
bromomethyl-hexyl-methyl-octylazanium iodide
CID 139954341
bromomethyl-methyl-octyl-pentylazanium bromide
CID 139954156
bromomethyl-hexyl-methyl-octylazanium chloride
CID 139955958
decyl-heptyl-hexyl-methylazanium
CID 87904248
dibutyl-methyl-pentylazanium
CID 21452154
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
2-bromoethyl-methyl-di(tetradecyl)azanium
CID 19839235
2-bromoethyl-methyl-di(undecyl)azanium
CID 139956248
2-bromoethyl-methyl-di(nonyl)azanium
CID 139956263
bis(2-bromoethyl)-methyl-tridecylazanium
CID 19826508

Frequently Asked Questions

What is the IUPAC name of bromomethyl-methyl-dipentylazanium?
The IUPAC name of bromomethyl-methyl-dipentylazanium (CID 139954318) is bromomethyl-methyl-dipentylazanium.
What is the SMILES notation for bromomethyl-methyl-dipentylazanium?
The canonical SMILES for bromomethyl-methyl-dipentylazanium is CCCCC[N+](C)(CBr)CCCCC.
What is the InChIKey of bromomethyl-methyl-dipentylazanium?
The InChIKey is YUMSJDXCGBHBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27BrN/c1-4-6-8-10-14(3,12-13)11-9-7-5-2/h4-12H2,1-3H3/q+1.
What are the key properties of bromomethyl-methyl-dipentylazanium?
bromomethyl-methyl-dipentylazanium has a molecular weight of 265.26 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl-methyl-dipentylazanium is sourced from PubChem (CID 139954318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).