2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

C20H25IN2S — CID 73242563

IUPAC2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCCC(C)[n+]1c(C)cc(C=C2Sc3ccccc3N2C)cc1C.[I-]
InChIInChI=1S/C20H25N2S.HI/c1-6-14(2)22-15(3)11-17(12-16(22)4)13-20-21(5)18-9-7-8-10-19(18)23-20;/h7-14H,6H2,1-5H3;1H/q+1;/p-1
InChIKeyMHGAKTVTKCWYDD-UHFFFAOYSA-M
MW452.41 g/mol
LogP2.11
Rot. Bonds3

About 2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 73242563) has the molecular formula C20H25IN2S and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID73242563
Molecular FormulaC20H25IN2S
Molecular Weight452.41 g/mol
Exact Mass452.08
IUPAC Name2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCCC(C)[n+]1c(C)cc(C=C2Sc3ccccc3N2C)cc1C.[I-]
InChIInChI=1S/C20H25N2S.HI/c1-6-14(2)22-15(3)11-17(12-16(22)4)13-20-21(5)18-9-7-8-10-19(18)23-20;/h7-14H,6H2,1-5H3;1H/q+1;/p-1
InChIKeyMHGAKTVTKCWYDD-UHFFFAOYSA-M
XLogP2.11
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide with MolForge

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Related Compounds

(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 42917168
2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2312216
2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 131955257
4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid
CID 134067577
6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid
CID 170996894
2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2333283
3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide
CID 3579107
2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole
CID 98284171
3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 59079256
(2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide
CID 136577486
N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine
CID 176596581

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of 2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 73242563) is 2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for 2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for 2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is CCC(C)[n+]1c(C)cc(C=C2Sc3ccccc3N2C)cc1C.[I-].
What is the InChIKey of 2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is MHGAKTVTKCWYDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N2S.HI/c1-6-14(2)22-15(3)11-17(12-16(22)4)13-20-21(5)18-9-7-8-10-19(18)23-20;/h7-14H,6H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 452.41 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 73242563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).