3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate

C25H26N2O2S — CID 8714824

IUPAC3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
SMILESCCc1ccc(C([O-])=C(C(=S)Nc2c(C)cccc2C)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C25H26N2O2S/c1-4-19-10-12-21(13-11-19)24(29)23(27-14-6-9-20(15-27)16-28)25(30)26-22-17(2)7-5-8-18(22)3/h5-15,28H,4,16H2,1-3H3,(H-,26,29,30)
InChIKeyUHYXLCBYRVMIMU-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.77
Rot. Bonds6

About 3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate

3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate (PubChem CID 8714824) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
PubChem CID8714824
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
SMILESCCc1ccc(C([O-])=C(C(=S)Nc2c(C)cccc2C)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C25H26N2O2S/c1-4-19-10-12-21(13-11-19)24(29)23(27-14-6-9-20(15-27)16-28)25(30)26-22-17(2)7-5-8-18(22)3/h5-15,28H,4,16H2,1-3H3,(H-,26,29,30)
InChIKeyUHYXLCBYRVMIMU-UHFFFAOYSA-N
XLogP3.77
TPSA59.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8715344
3-(2,6-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8714816
(E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135924665
(E)-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135813716
1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8714852
(E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 18281979
3-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-phenylprop-2-enethioamide
CID 135761465
(E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135982746
3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8715350
(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135982892
3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135761399
(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide
CID 135982813

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate (CID 8714824) is 3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate is CCc1ccc(C([O-])=C(C(=S)Nc2c(C)cccc2C)[n+]2cccc(CO)c2)cc1.
What is the InChIKey of 3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is UHYXLCBYRVMIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-4-19-10-12-21(13-11-19)24(29)23(27-14-6-9-20(15-27)16-28)25(30)26-22-17(2)7-5-8-18(22)3/h5-15,28H,4,16H2,1-3H3,(H-,26,29,30).
What are the key properties of 3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate?
3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 418.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 8714824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).