2-bromoethyl-hexyl-methyl-octylazanium bromide

C17H37Br2N — CID 139955432

IUPAC2-bromoethyl-hexyl-methyl-octylazanium bromide
SMILESCCCCCCCC[N+](C)(CCBr)CCCCCC.[Br-]
InChIInChI=1S/C17H37BrN.BrH/c1-4-6-8-10-11-13-16-19(3,17-14-18)15-12-9-7-5-2;/h4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyLSNKCECPZFNGDR-UHFFFAOYSA-M
MW415.30 g/mol
LogP2.77
Rot. Bonds14

About 2-bromoethyl-hexyl-methyl-octylazanium bromide

2-bromoethyl-hexyl-methyl-octylazanium bromide (PubChem CID 139955432) has the molecular formula C17H37Br2N and a molecular weight of 415.30 g/mol. Its IUPAC name is 2-bromoethyl-hexyl-methyl-octylazanium bromide.

Molecular Properties

Compound Name2-bromoethyl-hexyl-methyl-octylazanium bromide
PubChem CID139955432
Molecular FormulaC17H37Br2N
Molecular Weight415.30 g/mol
Exact Mass413.13
IUPAC Name2-bromoethyl-hexyl-methyl-octylazanium bromide
SMILESCCCCCCCC[N+](C)(CCBr)CCCCCC.[Br-]
InChIInChI=1S/C17H37BrN.BrH/c1-4-6-8-10-11-13-16-19(3,17-14-18)15-12-9-7-5-2;/h4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyLSNKCECPZFNGDR-UHFFFAOYSA-M
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 52.77
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-bromoethyl-dihexyl-methylazanium bromide
CID 139955489
2-bromoethyl-methyl-di(tetradecyl)azanium
CID 19839235
2-bromoethyl-methyl-di(nonyl)azanium
CID 139956263
2-bromoethyl-methyl-di(undecyl)azanium
CID 139956248
bis(2-bromoethyl)-methyl-tridecylazanium
CID 19826508
2-bromoethyl-didecyl-methylazanium iodide
CID 139956664
2-bromoethyl-methyl-di(undecyl)azanium iodide
CID 139956432
methyl-tri(undecyl)azanium bromide
CID 15066122
4-bromobutyl-diheptyl-methylazanium chloride
CID 139954298
4-bromobutyl-methyl-di(undecyl)azanium iodide
CID 139956296
3-bromopropyl-hexyl-methyl-pentylazanium chloride
CID 139954068
4-bromobutyl-hexyl-methyl-pentylazanium iodide
CID 139954332

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-hexyl-methyl-octylazanium bromide?
The IUPAC name of 2-bromoethyl-hexyl-methyl-octylazanium bromide (CID 139955432) is 2-bromoethyl-hexyl-methyl-octylazanium bromide.
What is the SMILES notation for 2-bromoethyl-hexyl-methyl-octylazanium bromide?
The canonical SMILES for 2-bromoethyl-hexyl-methyl-octylazanium bromide is CCCCCCCC[N+](C)(CCBr)CCCCCC.[Br-].
What is the InChIKey of 2-bromoethyl-hexyl-methyl-octylazanium bromide?
The InChIKey is LSNKCECPZFNGDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H37BrN.BrH/c1-4-6-8-10-11-13-16-19(3,17-14-18)15-12-9-7-5-2;/h4-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-bromoethyl-hexyl-methyl-octylazanium bromide?
2-bromoethyl-hexyl-methyl-octylazanium bromide has a molecular weight of 415.30 g/mol, XLogP of 2.77, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-hexyl-methyl-octylazanium bromide is sourced from PubChem (CID 139955432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).