2-bromoethyl-methyl-di(nonyl)azanium

C21H45BrN+ — CID 139956263

IUPAC2-bromoethyl-methyl-di(nonyl)azanium
SMILESCCCCCCCCC[N+](C)(CCBr)CCCCCCCCC
InChIInChI=1S/C21H45BrN/c1-4-6-8-10-12-14-16-19-23(3,21-18-22)20-17-15-13-11-9-7-5-2/h4-21H2,1-3H3/q+1
InChIKeyOZKXUDDAIWZASQ-UHFFFAOYSA-N
MW391.50 g/mol
LogP7.33
Rot. Bonds18

About 2-bromoethyl-methyl-di(nonyl)azanium

2-bromoethyl-methyl-di(nonyl)azanium (PubChem CID 139956263) has the molecular formula C21H45BrN+ and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-bromoethyl-methyl-di(nonyl)azanium.

Molecular Properties

Compound Name2-bromoethyl-methyl-di(nonyl)azanium
PubChem CID139956263
Molecular FormulaC21H45BrN+
Molecular Weight391.50 g/mol
Exact Mass390.27
IUPAC Name2-bromoethyl-methyl-di(nonyl)azanium
SMILESCCCCCCCCC[N+](C)(CCBr)CCCCCCCCC
InChIInChI=1S/C21H45BrN/c1-4-6-8-10-12-14-16-19-23(3,21-18-22)20-17-15-13-11-9-7-5-2/h4-21H2,1-3H3/q+1
InChIKeyOZKXUDDAIWZASQ-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 57.33
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-methyl-di(tetradecyl)azanium
CID 19839235
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
2-bromoethyl-hexyl-methyl-octylazanium bromide
CID 139955432
2-bromoethyl-dihexyl-methylazanium bromide
CID 139955489
4-bromobutyl-hexyl-methyl-pentylazanium iodide
CID 139954332
4-bromobutyl-methyl-di(undecyl)azanium iodide
CID 139956296
4-bromobutyl-diheptyl-methylazanium chloride
CID 139954298
3-bromopropyl-hexyl-methyl-pentylazanium chloride
CID 139954068
3-bromopropyl-heptyl-hexyl-methylazanium iodide
CID 139955015

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-methyl-di(nonyl)azanium?
The IUPAC name of 2-bromoethyl-methyl-di(nonyl)azanium (CID 139956263) is 2-bromoethyl-methyl-di(nonyl)azanium.
What is the SMILES notation for 2-bromoethyl-methyl-di(nonyl)azanium?
The canonical SMILES for 2-bromoethyl-methyl-di(nonyl)azanium is CCCCCCCCC[N+](C)(CCBr)CCCCCCCCC.
What is the InChIKey of 2-bromoethyl-methyl-di(nonyl)azanium?
The InChIKey is OZKXUDDAIWZASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45BrN/c1-4-6-8-10-12-14-16-19-23(3,21-18-22)20-17-15-13-11-9-7-5-2/h4-21H2,1-3H3/q+1.
What are the key properties of 2-bromoethyl-methyl-di(nonyl)azanium?
2-bromoethyl-methyl-di(nonyl)azanium has a molecular weight of 391.50 g/mol, XLogP of 7.33, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-methyl-di(nonyl)azanium is sourced from PubChem (CID 139956263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).