2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide

C19H35BrN2S — CID 126665102

IUPAC2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide
SMILESNCCCCCCCCCCCCc1cc[n+](CCS)cc1.[Br-]
InChIInChI=1S/C19H34N2S.BrH/c20-14-10-8-6-4-2-1-3-5-7-9-11-19-12-15-21(16-13-19)17-18-22;/h12-13,15-16H,1-11,14,17-18,20H2;1H
InChIKeyDIYTYHROVHPHKH-UHFFFAOYSA-N
MW403.47 g/mol
LogP1.31
Rot. Bonds14

About 2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide

2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide (PubChem CID 126665102) has the molecular formula C19H35BrN2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide.

Molecular Properties

Compound Name2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide
PubChem CID126665102
Molecular FormulaC19H35BrN2S
Molecular Weight403.47 g/mol
Exact Mass402.17
IUPAC Name2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide
SMILESNCCCCCCCCCCCCc1cc[n+](CCS)cc1.[Br-]
InChIInChI=1S/C19H34N2S.BrH/c20-14-10-8-6-4-2-1-3-5-7-9-11-19-12-15-21(16-13-19)17-18-22;/h12-13,15-16H,1-11,14,17-18,20H2;1H
InChIKeyDIYTYHROVHPHKH-UHFFFAOYSA-N
XLogP1.31
TPSA29.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 51.31
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'}

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Related Compounds

4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol
CID 146193284
13-phenyltridecan-1-amine
CID 19801439
[4-(4-aminobutyl)phenyl]methanol
CID 11550093
16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine
CID 24752806
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide?
The IUPAC name of 2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide (CID 126665102) is 2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide.
What is the SMILES notation for 2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide?
The canonical SMILES for 2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide is NCCCCCCCCCCCCc1cc[n+](CCS)cc1.[Br-].
What is the InChIKey of 2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide?
The InChIKey is DIYTYHROVHPHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2S.BrH/c20-14-10-8-6-4-2-1-3-5-7-9-11-19-12-15-21(16-13-19)17-18-22;/h12-13,15-16H,1-11,14,17-18,20H2;1H.
What are the key properties of 2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide?
2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide has a molecular weight of 403.47 g/mol, XLogP of 1.31, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-aminododecyl)pyridin-1-ium-1-yl]ethanethiol bromide is sourced from PubChem (CID 126665102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).