2-bromoethyl-dihexyl-methylazanium bromide

C15H33Br2N — CID 139955489

IUPAC2-bromoethyl-dihexyl-methylazanium bromide
SMILESCCCCCC[N+](C)(CCBr)CCCCCC.[Br-]
InChIInChI=1S/C15H33BrN.BrH/c1-4-6-8-10-13-17(3,15-12-16)14-11-9-7-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1
InChIKeySOIKBGVQEANXTC-UHFFFAOYSA-M
MW387.24 g/mol
LogP1.99
Rot. Bonds12

About 2-bromoethyl-dihexyl-methylazanium bromide

2-bromoethyl-dihexyl-methylazanium bromide (PubChem CID 139955489) has the molecular formula C15H33Br2N and a molecular weight of 387.24 g/mol. Its IUPAC name is 2-bromoethyl-dihexyl-methylazanium bromide.

Molecular Properties

Compound Name2-bromoethyl-dihexyl-methylazanium bromide
PubChem CID139955489
Molecular FormulaC15H33Br2N
Molecular Weight387.24 g/mol
Exact Mass385.10
IUPAC Name2-bromoethyl-dihexyl-methylazanium bromide
SMILESCCCCCC[N+](C)(CCBr)CCCCCC.[Br-]
InChIInChI=1S/C15H33BrN.BrH/c1-4-6-8-10-13-17(3,15-12-16)14-11-9-7-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1
InChIKeySOIKBGVQEANXTC-UHFFFAOYSA-M
XLogP1.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 51.99
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-hexyl-methyl-octylazanium bromide
CID 139955432
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-dihexyl-methylazanium bromide?
The IUPAC name of 2-bromoethyl-dihexyl-methylazanium bromide (CID 139955489) is 2-bromoethyl-dihexyl-methylazanium bromide.
What is the SMILES notation for 2-bromoethyl-dihexyl-methylazanium bromide?
The canonical SMILES for 2-bromoethyl-dihexyl-methylazanium bromide is CCCCCC[N+](C)(CCBr)CCCCCC.[Br-].
What is the InChIKey of 2-bromoethyl-dihexyl-methylazanium bromide?
The InChIKey is SOIKBGVQEANXTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H33BrN.BrH/c1-4-6-8-10-13-17(3,15-12-16)14-11-9-7-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-bromoethyl-dihexyl-methylazanium bromide?
2-bromoethyl-dihexyl-methylazanium bromide has a molecular weight of 387.24 g/mol, XLogP of 1.99, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-dihexyl-methylazanium bromide is sourced from PubChem (CID 139955489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).