8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine

C26H23N2S+ — CID 140829946

IUPAC8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccc2c(n1)sc1c(-c3c[n+](C)c(-c4ccccc4C)cc3C)cccc12
InChIInChI=1S/C26H23N2S/c1-16-8-5-6-9-19(16)24-14-17(2)23(15-28(24)4)21-11-7-10-20-22-13-12-18(3)27-26(22)29-25(20)21/h5-15H,1-4H3/q+1
InChIKeyGFHFIDOCRAFODY-UHFFFAOYSA-N
MW395.55 g/mol
LogP6.53
Rot. Bonds2

About 8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine

8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine (PubChem CID 140829946) has the molecular formula C26H23N2S+ and a molecular weight of 395.55 g/mol. Its IUPAC name is 8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
PubChem CID140829946
Molecular FormulaC26H23N2S+
Molecular Weight395.55 g/mol
Exact Mass395.16
IUPAC Name8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccc2c(n1)sc1c(-c3c[n+](C)c(-c4ccccc4C)cc3C)cccc12
InChIInChI=1S/C26H23N2S/c1-16-8-5-6-9-19(16)24-14-17(2)23(15-28(24)4)21-11-7-10-20-22-13-12-18(3)27-26(22)29-25(20)21/h5-15H,1-4H3/q+1
InChIKeyGFHFIDOCRAFODY-UHFFFAOYSA-N
XLogP6.53
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine with MolForge

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Related Compounds

5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830125
7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine
CID 159852514
15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 140871339
2-[3-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369498
14-methyl-13-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140871315
8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
CID 164712711
2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369516
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 157161414
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082
2-methyl-8-[6-[[6-(2-methyl-[1]benzothiolo[2,3-b]pyridin-8-yl)-2-pyridinyl]oxy]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 140742228
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156670264
7-methyl-6-(2-methylphenyl)-3-propan-2-yl-1,7-naphthyridin-7-ium
CID 123573310

Frequently Asked Questions

What is the IUPAC name of 8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine (CID 140829946) is 8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine is Cc1ccc2c(n1)sc1c(-c3c[n+](C)c(-c4ccccc4C)cc3C)cccc12.
What is the InChIKey of 8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is GFHFIDOCRAFODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N2S/c1-16-8-5-6-9-19(16)24-14-17(2)23(15-28(24)4)21-11-7-10-20-22-13-12-18(3)27-26(22)29-25(20)21/h5-15H,1-4H3/q+1.
What are the key properties of 8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine?
8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 395.55 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 140829946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).