4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide

C22H25IN2S — CID 131738684

IUPAC4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
SMILESCc1ccc(C)c(-c2csc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)c1.[I-]
InChIInChI=1S/C22H25N2S.HI/c1-16-6-7-17(2)20(14-16)21-15-25-22(24(21)5)13-10-18-8-11-19(12-9-18)23(3)4;/h6-15H,1-5H3;1H/q+1;/p-1
InChIKeyRMYUDPOOCHNHRZ-UHFFFAOYSA-M
MW476.43 g/mol
LogP2.10
Rot. Bonds4

About 4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide

4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide (PubChem CID 131738684) has the molecular formula C22H25IN2S and a molecular weight of 476.43 g/mol. Its IUPAC name is 4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

Compound Name4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
PubChem CID131738684
Molecular FormulaC22H25IN2S
Molecular Weight476.43 g/mol
Exact Mass476.08
IUPAC Name4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
SMILESCc1ccc(C)c(-c2csc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)c1.[I-]
InChIInChI=1S/C22H25N2S.HI/c1-16-6-7-17(2)20(14-16)21-15-25-22(24(21)5)13-10-18-8-11-19(12-9-18)23(3)4;/h6-15H,1-5H3;1H/q+1;/p-1
InChIKeyRMYUDPOOCHNHRZ-UHFFFAOYSA-M
XLogP2.10
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline 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-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 86217737
4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 24761597
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 154594200
4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 123669177
N,N-dimethyl-4-[(E)-2-(3-methylphenyl)ethenyl]aniline
CID 6538430
N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 10116911
N,N-dimethyl-4-[2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54266066
N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline
CID 177455453
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline
CID 10275128
N,N-dimethyl-4-[(E)-2-(6-methylquinolin-2-yl)ethenyl]aniline
CID 40700748

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
The IUPAC name of 4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide (CID 131738684) is 4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide.
What is the SMILES notation for 4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
The canonical SMILES for 4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide is Cc1ccc(C)c(-c2csc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)c1.[I-].
What is the InChIKey of 4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
The InChIKey is RMYUDPOOCHNHRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N2S.HI/c1-16-6-7-17(2)20(14-16)21-15-25-22(24(21)5)13-10-18-8-11-19(12-9-18)23(3)4;/h6-15H,1-5H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 476.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 131738684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).