dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide

C15H35Br2NS — CID 21150057

IUPACdibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide
SMILESCCCC[N+](C)(CCCC)CCCC[S+](C)C.[Br-].[Br-]
InChIInChI=1S/C15H35NS.2BrH/c1-6-8-12-16(3,13-9-7-2)14-10-11-15-17(4)5;;/h6-15H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyUVMFEEFAOOLQKH-UHFFFAOYSA-L
MW421.33 g/mol
LogP-2.30
Rot. Bonds11

About dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide

dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide (PubChem CID 21150057) has the molecular formula C15H35Br2NS and a molecular weight of 421.33 g/mol. Its IUPAC name is dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide.

Molecular Properties

Compound Namedibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide
PubChem CID21150057
Molecular FormulaC15H35Br2NS
Molecular Weight421.33 g/mol
Exact Mass419.09
IUPAC Namedibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide
SMILESCCCC[N+](C)(CCCC)CCCC[S+](C)C.[Br-].[Br-]
InChIInChI=1S/C15H35NS.2BrH/c1-6-8-12-16(3,13-9-7-2)14-10-11-15-17(4)5;;/h6-15H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyUVMFEEFAOOLQKH-UHFFFAOYSA-L
XLogP-2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 5-2.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide 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

dibutyl-methyl-pentylazanium
CID 21452154
butyl-dodecyl-methyl-octylazanium
CID 71382086
dimethyl(tetradecyl)sulfanium bromide
CID 158828047
methyl-tri(undecyl)azanium bromide
CID 15066122
dodecyl(dimethyl)sulfanium bromide
CID 24745202
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
decyl-heptyl-hexyl-methylazanium
CID 87904248
dibutyl-(4-chlorobutyl)-methylazanium bromide
CID 139956274
decyl-methyl-dipropylazanium bromide
CID 127262908
trihexyl(methyl)azanium iodide
CID 87252050

Frequently Asked Questions

What is the IUPAC name of dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide?
The IUPAC name of dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide (CID 21150057) is dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide.
What is the SMILES notation for dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide?
The canonical SMILES for dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide is CCCC[N+](C)(CCCC)CCCC[S+](C)C.[Br-].[Br-].
What is the InChIKey of dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide?
The InChIKey is UVMFEEFAOOLQKH-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H35NS.2BrH/c1-6-8-12-16(3,13-9-7-2)14-10-11-15-17(4)5;;/h6-15H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide?
dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide has a molecular weight of 421.33 g/mol, XLogP of -2.30, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide is sourced from PubChem (CID 21150057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).