9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide

C15H26BrNS — CID 118937422

IUPAC9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide
SMILESCc1cc[n+](CCCCCCCCCS)cc1.[Br-]
InChIInChI=1S/C15H25NS.BrH/c1-15-9-12-16(13-10-15)11-7-5-3-2-4-6-8-14-17;/h9-10,12-13H,2-8,11,14H2,1H3;1H
InChIKeyRNDOHDAWMXKSTH-UHFFFAOYSA-N
MW332.35 g/mol
LogP0.95
Rot. Bonds9

About 9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide

9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide (PubChem CID 118937422) has the molecular formula C15H26BrNS and a molecular weight of 332.35 g/mol. Its IUPAC name is 9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide.

Molecular Properties

Compound Name9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide
PubChem CID118937422
Molecular FormulaC15H26BrNS
Molecular Weight332.35 g/mol
Exact Mass331.10
IUPAC Name9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide
SMILESCc1cc[n+](CCCCCCCCCS)cc1.[Br-]
InChIInChI=1S/C15H25NS.BrH/c1-15-9-12-16(13-10-15)11-7-5-3-2-4-6-8-14-17;/h9-10,12-13H,2-8,11,14H2,1H3;1H
InChIKeyRNDOHDAWMXKSTH-UHFFFAOYSA-N
XLogP0.95
TPSA3.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.95
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_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol 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

6-(4-methylpyridin-1-ium-1-yl)hexane-1-thiol
CID 118937454
12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol
CID 118937403
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol
CID 101273355
3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
CID 162340463
3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
CID 172537315
4-pyridin-1-ium-1-ylbutane-1-thiol bromide
CID 118937467
4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
CID 24742848
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
5-[4-[3-(methylamino)propyl]pyridin-1-ium-1-yl]pentane-1-thiol
CID 126665044

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide?
The IUPAC name of 9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide (CID 118937422) is 9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide.
What is the SMILES notation for 9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide?
The canonical SMILES for 9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide is Cc1cc[n+](CCCCCCCCCS)cc1.[Br-].
What is the InChIKey of 9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide?
The InChIKey is RNDOHDAWMXKSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS.BrH/c1-15-9-12-16(13-10-15)11-7-5-3-2-4-6-8-14-17;/h9-10,12-13H,2-8,11,14H2,1H3;1H.
What are the key properties of 9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide?
9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide has a molecular weight of 332.35 g/mol, XLogP of 0.95, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide is sourced from PubChem (CID 118937422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).