2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol

C23H42NS+ — CID 11584309

IUPAC2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol
SMILESCCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCS
InChIInChI=1S/C23H41NS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-20-21(2)19-22(3)24(23)17-18-25/h19-20H,4-18H2,1-3H3/p+1
InChIKeyABSJPGLWPPDHMV-UHFFFAOYSA-O
MW364.66 g/mol
LogP6.76
Rot. Bonds15

About 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol

2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol (PubChem CID 11584309) has the molecular formula C23H42NS+ and a molecular weight of 364.66 g/mol. Its IUPAC name is 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol
PubChem CID11584309
Molecular FormulaC23H42NS+
Molecular Weight364.66 g/mol
Exact Mass364.30
IUPAC Name2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol
SMILESCCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCS
InChIInChI=1S/C23H41NS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-20-21(2)19-22(3)24(23)17-18-25/h19-20H,4-18H2,1-3H3/p+1
InChIKeyABSJPGLWPPDHMV-UHFFFAOYSA-O
XLogP6.76
TPSA3.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.66
LogP ≤ 56.76
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'}

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Related Compounds

3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate
CID 11665220
N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide
CID 11671338
N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride
CID 11671337
2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate
CID 11520446
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
2,4,6-trimethyl-1-[10-(2,4,6-trimethylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 135391858
2-(2-oxotridecyl)benzaldehyde;2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanethiol
CID 123237228
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium
CID 19887255
1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride
CID 23615634
4-methyl-2,6-dioctylpyridine
CID 66935754

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol?
The IUPAC name of 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol (CID 11584309) is 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol.
What is the SMILES notation for 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol?
The canonical SMILES for 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol is CCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCS.
What is the InChIKey of 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol?
The InChIKey is ABSJPGLWPPDHMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H41NS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-20-21(2)19-22(3)24(23)17-18-25/h19-20H,4-18H2,1-3H3/p+1.
What are the key properties of 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol?
2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol has a molecular weight of 364.66 g/mol, XLogP of 6.76, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol is sourced from PubChem (CID 11584309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).