tributyl(4-sulfanylbutyl)azanium bromide

C16H36BrNS — CID 23439245

IUPACtributyl(4-sulfanylbutyl)azanium bromide
SMILESCCCC[N+](CCCC)(CCCC)CCCCS.[Br-]
InChIInChI=1S/C16H35NS.BrH/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16-18;/h4-16H2,1-3H3;1H
InChIKeyRPLFTHDLSQXQPR-UHFFFAOYSA-N
MW354.44 g/mol
LogP1.92
Rot. Bonds13

About tributyl(4-sulfanylbutyl)azanium bromide

tributyl(4-sulfanylbutyl)azanium bromide (PubChem CID 23439245) has the molecular formula C16H36BrNS and a molecular weight of 354.44 g/mol. Its IUPAC name is tributyl(4-sulfanylbutyl)azanium bromide.

Molecular Properties

Compound Nametributyl(4-sulfanylbutyl)azanium bromide
PubChem CID23439245
Molecular FormulaC16H36BrNS
Molecular Weight354.44 g/mol
Exact Mass353.18
IUPAC Nametributyl(4-sulfanylbutyl)azanium bromide
SMILESCCCC[N+](CCCC)(CCCC)CCCCS.[Br-]
InChIInChI=1S/C16H35NS.BrH/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16-18;/h4-16H2,1-3H3;1H
InChIKeyRPLFTHDLSQXQPR-UHFFFAOYSA-N
XLogP1.92
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(dodecyl)azanium bromide
CID 19858509
tributyl(octacosyl)azanium bromide
CID 153322850
butyl(tripentyl)azanium
CID 14022644
tributyl(triacontyl)azanium
CID 153322884
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
dodecyl(tripentyl)azanium bromide
CID 87778568
dibutyl(diheptyl)azanium
CID 87534229
tributyl(hexadecyl)azanium
CID 3083031
tris(trihexyl(tetradecyl)azanium);tribromide
CID 170566569
bis(tetrahexylazanium) dibromide
CID 172733751
tributyl(heptyl)azanium
CID 5003685

Frequently Asked Questions

What is the IUPAC name of tributyl(4-sulfanylbutyl)azanium bromide?
The IUPAC name of tributyl(4-sulfanylbutyl)azanium bromide (CID 23439245) is tributyl(4-sulfanylbutyl)azanium bromide.
What is the SMILES notation for tributyl(4-sulfanylbutyl)azanium bromide?
The canonical SMILES for tributyl(4-sulfanylbutyl)azanium bromide is CCCC[N+](CCCC)(CCCC)CCCCS.[Br-].
What is the InChIKey of tributyl(4-sulfanylbutyl)azanium bromide?
The InChIKey is RPLFTHDLSQXQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NS.BrH/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16-18;/h4-16H2,1-3H3;1H.
What are the key properties of tributyl(4-sulfanylbutyl)azanium bromide?
tributyl(4-sulfanylbutyl)azanium bromide has a molecular weight of 354.44 g/mol, XLogP of 1.92, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(4-sulfanylbutyl)azanium bromide is sourced from PubChem (CID 23439245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).