4-chlorobutyl-dimethyl-octylazanium bromide

C14H31BrClN — CID 139953397

IUPAC4-chlorobutyl-dimethyl-octylazanium bromide
SMILESCCCCCCCC[N+](C)(C)CCCCCl.[Br-]
InChIInChI=1S/C14H31ClN.BrH/c1-4-5-6-7-8-10-13-16(2,3)14-11-9-12-15;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyZATXTBVUYNAHIU-UHFFFAOYSA-M
MW328.77 g/mol
LogP1.45
Rot. Bonds11

About 4-chlorobutyl-dimethyl-octylazanium bromide

4-chlorobutyl-dimethyl-octylazanium bromide (PubChem CID 139953397) has the molecular formula C14H31BrClN and a molecular weight of 328.77 g/mol. Its IUPAC name is 4-chlorobutyl-dimethyl-octylazanium bromide.

Molecular Properties

Compound Name4-chlorobutyl-dimethyl-octylazanium bromide
PubChem CID139953397
Molecular FormulaC14H31BrClN
Molecular Weight328.77 g/mol
Exact Mass327.13
IUPAC Name4-chlorobutyl-dimethyl-octylazanium bromide
SMILESCCCCCCCC[N+](C)(C)CCCCCl.[Br-]
InChIInChI=1S/C14H31ClN.BrH/c1-4-5-6-7-8-10-13-16(2,3)14-11-9-12-15;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyZATXTBVUYNAHIU-UHFFFAOYSA-M
XLogP1.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 51.45
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'}

Analyze 4-chlorobutyl-dimethyl-octylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chlorobutyl-heptyl-dimethylazanium
CID 54088244
2-chloroethyl-decyl-dimethylazanium bromide
CID 139952688
3-chloropropyl-dimethyl-octylazanium iodide
CID 139953735
docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
2-chloroethyl-dimethyl-undecylazanium chloride
CID 139953575
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl-dimethyl-octylazanium bromide?
The IUPAC name of 4-chlorobutyl-dimethyl-octylazanium bromide (CID 139953397) is 4-chlorobutyl-dimethyl-octylazanium bromide.
What is the SMILES notation for 4-chlorobutyl-dimethyl-octylazanium bromide?
The canonical SMILES for 4-chlorobutyl-dimethyl-octylazanium bromide is CCCCCCCC[N+](C)(C)CCCCCl.[Br-].
What is the InChIKey of 4-chlorobutyl-dimethyl-octylazanium bromide?
The InChIKey is ZATXTBVUYNAHIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H31ClN.BrH/c1-4-5-6-7-8-10-13-16(2,3)14-11-9-12-15;/h4-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-chlorobutyl-dimethyl-octylazanium bromide?
4-chlorobutyl-dimethyl-octylazanium bromide has a molecular weight of 328.77 g/mol, XLogP of 1.45, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl-dimethyl-octylazanium bromide is sourced from PubChem (CID 139953397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).