3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole

C25H35N2S+ — CID 4574099

IUPAC3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
SMILESCCCCC(CC)C[n+]1c(C)cc(C=C2Sc3ccccc3N2CC)cc1C
InChIInChI=1S/C25H35N2S/c1-6-9-12-21(7-2)18-27-19(4)15-22(16-20(27)5)17-25-26(8-3)23-13-10-11-14-24(23)28-25/h10-11,13-17,21H,6-9,12,18H2,1-5H3/q+1
InChIKeyNPKKTUVOKMMLIZ-UHFFFAOYSA-N
MW395.64 g/mol
LogP6.74
Rot. Bonds8

About 3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole

3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole (PubChem CID 4574099) has the molecular formula C25H35N2S+ and a molecular weight of 395.64 g/mol. Its IUPAC name is 3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
PubChem CID4574099
Molecular FormulaC25H35N2S+
Molecular Weight395.64 g/mol
Exact Mass395.25
IUPAC Name3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
SMILESCCCCC(CC)C[n+]1c(C)cc(C=C2Sc3ccccc3N2CC)cc1C
InChIInChI=1S/C25H35N2S/c1-6-9-12-21(7-2)18-27-19(4)15-22(16-20(27)5)17-25-26(8-3)23-13-10-11-14-24(23)28-25/h10-11,13-17,21H,6-9,12,18H2,1-5H3/q+1
InChIKeyNPKKTUVOKMMLIZ-UHFFFAOYSA-N
XLogP6.74
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.64
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The IUPAC name of 3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole (CID 4574099) is 3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole.
What is the SMILES notation for 3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The canonical SMILES for 3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole is CCCCC(CC)C[n+]1c(C)cc(C=C2Sc3ccccc3N2CC)cc1C.
What is the InChIKey of 3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The InChIKey is NPKKTUVOKMMLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N2S/c1-6-9-12-21(7-2)18-27-19(4)15-22(16-20(27)5)17-25-26(8-3)23-13-10-11-14-24(23)28-25/h10-11,13-17,21H,6-9,12,18H2,1-5H3/q+1.
What are the key properties of 3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole has a molecular weight of 395.64 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole is sourced from PubChem (CID 4574099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).