dibutyl-(4-chlorobutyl)-methylazanium bromide

C13H29BrClN — CID 139956274

IUPACdibutyl-(4-chlorobutyl)-methylazanium bromide
SMILESCCCC[N+](C)(CCCC)CCCCCl.[Br-]
InChIInChI=1S/C13H29ClN.BrH/c1-4-6-11-15(3,12-7-5-2)13-9-8-10-14;/h4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyUVJZQHKEUWVGNB-UHFFFAOYSA-M
MW314.74 g/mol
LogP1.06
Rot. Bonds10

About dibutyl-(4-chlorobutyl)-methylazanium bromide

dibutyl-(4-chlorobutyl)-methylazanium bromide (PubChem CID 139956274) has the molecular formula C13H29BrClN and a molecular weight of 314.74 g/mol. Its IUPAC name is dibutyl-(4-chlorobutyl)-methylazanium bromide.

Molecular Properties

Compound Namedibutyl-(4-chlorobutyl)-methylazanium bromide
PubChem CID139956274
Molecular FormulaC13H29BrClN
Molecular Weight314.74 g/mol
Exact Mass313.12
IUPAC Namedibutyl-(4-chlorobutyl)-methylazanium bromide
SMILESCCCC[N+](C)(CCCC)CCCCCl.[Br-]
InChIInChI=1S/C13H29ClN.BrH/c1-4-6-11-15(3,12-7-5-2)13-9-8-10-14;/h4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyUVJZQHKEUWVGNB-UHFFFAOYSA-M
XLogP1.06
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 ≤ 51.06
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-chlorobutyl-hexyl-methyl-pentylazanium chloride
CID 139954678
3-chloropropyl-methyl-di(nonyl)azanium bromide
CID 139956719
4-chlorobutyl-diheptyl-methylazanium chloride
CID 139955278
4-chlorobutyl-methyl-di(nonyl)azanium chloride
CID 139956695
2-chloroethyl-dihexyl-methylazanium bromide
CID 139955592
3-chloropropyl-methyl-di(nonyl)azanium chloride
CID 139956752
dibutyl-(2-chloroethyl)-methylazanium iodide
CID 139956355
dibutyl-methyl-pentylazanium
CID 21452154
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl-tri(undecyl)azanium bromide
CID 15066122
4-chlorobutyl-dimethyl-octylazanium bromide
CID 139953397
2-chloroethyl-heptyl-methyl-pentylazanium chloride
CID 139956097

Frequently Asked Questions

What is the IUPAC name of dibutyl-(4-chlorobutyl)-methylazanium bromide?
The IUPAC name of dibutyl-(4-chlorobutyl)-methylazanium bromide (CID 139956274) is dibutyl-(4-chlorobutyl)-methylazanium bromide.
What is the SMILES notation for dibutyl-(4-chlorobutyl)-methylazanium bromide?
The canonical SMILES for dibutyl-(4-chlorobutyl)-methylazanium bromide is CCCC[N+](C)(CCCC)CCCCCl.[Br-].
What is the InChIKey of dibutyl-(4-chlorobutyl)-methylazanium bromide?
The InChIKey is UVJZQHKEUWVGNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H29ClN.BrH/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 dibutyl-(4-chlorobutyl)-methylazanium bromide?
dibutyl-(4-chlorobutyl)-methylazanium bromide has a molecular weight of 314.74 g/mol, XLogP of 1.06, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(4-chlorobutyl)-methylazanium bromide is sourced from PubChem (CID 139956274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).