2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide

C18H21IN2OS — CID 42917168

IUPAC2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
SMILESCc1cc(/C=C2\Sc3ccccc3N2C)cc(C)[n+]1CCO.[I-]
InChIInChI=1S/C18H21N2OS.HI/c1-13-10-15(11-14(2)20(13)8-9-21)12-18-19(3)16-6-4-5-7-17(16)22-18;/h4-7,10-12,21H,8-9H2,1-3H3;1H/q+1;/p-1
InChIKeyFODMFELZEVZQFW-UHFFFAOYSA-M
MW440.35 g/mol
LogP0.13
Rot. Bonds3

About 2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide

2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide (PubChem CID 42917168) has the molecular formula C18H21IN2OS and a molecular weight of 440.35 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
PubChem CID42917168
Molecular FormulaC18H21IN2OS
Molecular Weight440.35 g/mol
Exact Mass440.04
IUPAC Name2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
SMILESCc1cc(/C=C2\Sc3ccccc3N2C)cc(C)[n+]1CCO.[I-]
InChIInChI=1S/C18H21N2OS.HI/c1-13-10-15(11-14(2)20(13)8-9-21)12-18-19(3)16-6-4-5-7-17(16)22-18;/h4-7,10-12,21H,8-9H2,1-3H3;1H/q+1;/p-1
InChIKeyFODMFELZEVZQFW-UHFFFAOYSA-M
XLogP0.13
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide with MolForge

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

Launch Full Analysis

Related Compounds

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
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 73242563
2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2333283
2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 131955257
2-[2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 24747118
2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2312216
6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide
CID 101129968
N-[4-[6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoylamino]phenyl]quinoline-2-carboxamide
CID 101129973
(2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide
CID 136577484
3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide
CID 3579107

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide?
The IUPAC name of 2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide (CID 42917168) is 2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide?
The canonical SMILES for 2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide is Cc1cc(/C=C2\Sc3ccccc3N2C)cc(C)[n+]1CCO.[I-].
What is the InChIKey of 2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide?
The InChIKey is FODMFELZEVZQFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N2OS.HI/c1-13-10-15(11-14(2)20(13)8-9-21)12-18-19(3)16-6-4-5-7-17(16)22-18;/h4-7,10-12,21H,8-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide?
2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide has a molecular weight of 440.35 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide is sourced from PubChem (CID 42917168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).