[1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide

C16H22Br2N2S2 — CID 135365543

IUPAC[1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide
SMILESSCc1ccc[n+](CCCC[n+]2cccc(CS)c2)c1.[Br-].[Br-]
InChIInChI=1S/C16H20N2S2.2BrH/c19-13-15-5-3-9-17(11-15)7-1-2-8-18-10-4-6-16(12-18)14-20;;/h3-6,9-12H,1-2,7-8,13-14H2;2*1H
InChIKeyIXSMQAHHZMFDNZ-UHFFFAOYSA-N
MW466.31 g/mol
LogP-3.39
Rot. Bonds7

About [1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide

[1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide (PubChem CID 135365543) has the molecular formula C16H22Br2N2S2 and a molecular weight of 466.31 g/mol. Its IUPAC name is [1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide.

Molecular Properties

Compound Name[1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide
PubChem CID135365543
Molecular FormulaC16H22Br2N2S2
Molecular Weight466.31 g/mol
Exact Mass463.96
IUPAC Name[1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide
SMILESSCc1ccc[n+](CCCC[n+]2cccc(CS)c2)c1.[Br-].[Br-]
InChIInChI=1S/C16H20N2S2.2BrH/c19-13-15-5-3-9-17(11-15)7-1-2-8-18-10-4-6-16(12-18)14-20;;/h3-6,9-12H,1-2,7-8,13-14H2;2*1H
InChIKeyIXSMQAHHZMFDNZ-UHFFFAOYSA-N
XLogP-3.39
TPSA7.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 5-3.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol 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

(1-ethylpyridin-1-ium-3-yl)methanethiol
CID 123188716
1-butyl-3-ethylpyridin-1-ium
CID 66672600
3-butyl-1-pentylpyridin-1-ium fluoride
CID 171571112
3-ethyl-1-octylpyridin-1-ium fluoride
CID 171570850
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide?
The IUPAC name of [1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide (CID 135365543) is [1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide.
What is the SMILES notation for [1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide?
The canonical SMILES for [1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide is SCc1ccc[n+](CCCC[n+]2cccc(CS)c2)c1.[Br-].[Br-].
What is the InChIKey of [1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide?
The InChIKey is IXSMQAHHZMFDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S2.2BrH/c19-13-15-5-3-9-17(11-15)7-1-2-8-18-10-4-6-16(12-18)14-20;;/h3-6,9-12H,1-2,7-8,13-14H2;2*1H.
What are the key properties of [1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide?
[1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide has a molecular weight of 466.31 g/mol, XLogP of -3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide is sourced from PubChem (CID 135365543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).