4-bromobutyl-dibutyl-methylazanium chloride

C13H29BrClN — CID 139956491

IUPAC4-bromobutyl-dibutyl-methylazanium chloride
SMILESCCCC[N+](C)(CCCC)CCCCBr.[Cl-]
InChIInChI=1S/C13H29BrN.ClH/c1-4-6-11-15(3,12-7-5-2)13-9-8-10-14;/h4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyYKQTULGHRPBSBE-UHFFFAOYSA-M
MW314.74 g/mol
LogP1.21
Rot. Bonds10

About 4-bromobutyl-dibutyl-methylazanium chloride

4-bromobutyl-dibutyl-methylazanium chloride (PubChem CID 139956491) has the molecular formula C13H29BrClN and a molecular weight of 314.74 g/mol. Its IUPAC name is 4-bromobutyl-dibutyl-methylazanium chloride.

Molecular Properties

Compound Name4-bromobutyl-dibutyl-methylazanium chloride
PubChem CID139956491
Molecular FormulaC13H29BrClN
Molecular Weight314.74 g/mol
Exact Mass313.12
IUPAC Name4-bromobutyl-dibutyl-methylazanium chloride
SMILESCCCC[N+](C)(CCCC)CCCCBr.[Cl-]
InChIInChI=1S/C13H29BrN.ClH/c1-4-6-11-15(3,12-7-5-2)13-9-8-10-14;/h4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyYKQTULGHRPBSBE-UHFFFAOYSA-M
XLogP1.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 51.21
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

4-bromobutyl-diheptyl-methylazanium chloride
CID 139954298
4-bromobutyl-methyl-di(undecyl)azanium iodide
CID 139956296
4-bromobutyl-hexyl-methyl-pentylazanium iodide
CID 139954332
3-bromopropyl-hexyl-methyl-pentylazanium chloride
CID 139954068
3-bromopropyl-heptyl-hexyl-methylazanium iodide
CID 139955015
2-bromoethyl-dibutyl-methylazanium iodide
CID 139956776
dibutyl-methyl-pentylazanium
CID 21452154
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
2-bromoethyl-methyl-di(nonyl)azanium
CID 139956263
2-bromoethyl-methyl-di(tetradecyl)azanium
CID 19839235
2-bromoethyl-methyl-di(undecyl)azanium
CID 139956248
bis(2-bromoethyl)-methyl-tridecylazanium
CID 19826508

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl-dibutyl-methylazanium chloride?
The IUPAC name of 4-bromobutyl-dibutyl-methylazanium chloride (CID 139956491) is 4-bromobutyl-dibutyl-methylazanium chloride.
What is the SMILES notation for 4-bromobutyl-dibutyl-methylazanium chloride?
The canonical SMILES for 4-bromobutyl-dibutyl-methylazanium chloride is CCCC[N+](C)(CCCC)CCCCBr.[Cl-].
What is the InChIKey of 4-bromobutyl-dibutyl-methylazanium chloride?
The InChIKey is YKQTULGHRPBSBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H29BrN.ClH/c1-4-6-11-15(3,12-7-5-2)13-9-8-10-14;/h4-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-bromobutyl-dibutyl-methylazanium chloride?
4-bromobutyl-dibutyl-methylazanium chloride has a molecular weight of 314.74 g/mol, XLogP of 1.21, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl-dibutyl-methylazanium chloride is sourced from PubChem (CID 139956491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).