1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide

C17H17IN2S — CID 46906800

IUPAC1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1cc(-c2ccccc2)cs1.[I-]
InChIInChI=1S/C17H17N2S.HI/c1-18-10-11-19(2)17(18)9-8-16-12-15(13-20-16)14-6-4-3-5-7-14;/h3-13H,1-2H3;1H/q+1;/p-1/b9-8+;
InChIKeyGPDCJKPGBNMBRB-HRNDJLQDSA-M
MW408.31 g/mol
LogP0.75
Rot. Bonds3

About 1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide

1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide (PubChem CID 46906800) has the molecular formula C17H17IN2S and a molecular weight of 408.31 g/mol. Its IUPAC name is 1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide.

Molecular Properties

Compound Name1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide
PubChem CID46906800
Molecular FormulaC17H17IN2S
Molecular Weight408.31 g/mol
Exact Mass408.02
IUPAC Name1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1cc(-c2ccccc2)cs1.[I-]
InChIInChI=1S/C17H17N2S.HI/c1-18-10-11-19(2)17(18)9-8-16-12-15(13-20-16)14-6-4-3-5-7-14;/h3-13H,1-2H3;1H/q+1;/p-1/b9-8+;
InChIKeyGPDCJKPGBNMBRB-HRNDJLQDSA-M
XLogP0.75
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 50.75
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'}

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Related Compounds

1-[1-(4-Thiophen-3-ylphenyl)propyl]imidazole
CID 25099144
1-[1-(4-Thiophen-3-ylphenyl)ethyl]imidazole
CID 25099145
1-{2-[(4E)-4,5,6,7-tetrahydro-1-benzothiophen-4-ylidene]ethyl}-1H-imidazole
CID 10489655
1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1H-imidazole
CID 10847200
1-[1-[4-(2-Chlorothiophen-3-yl)phenyl]propyl]imidazole
CID 44456181
1-[1-[2-Fluoro-4-(4-methylthiophen-3-yl)phenyl]propyl]imidazole
CID 44456221
1-[1-[4-(4-Methylthiophen-3-yl)phenyl]propyl]imidazole
CID 44456224
1-{2-[(4Z)-4,5,6,7-tetrahydro-1-benzothiophen-4-ylidene]ethyl}-1H-imidazole
CID 10513661
(4-tert-Butyl-benzyl)-imidazol-1-yl-thiophen-2-ylmethyl-amine
CID 484458
1-((4-phenylthiophen-2-yl)methyl)-1H-imidazole
CID 44455927
rac-2-(3-(1-(1H-imidazol-1-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884239
1-(5-Phenyl-thiophen-2-ylmethyl)-1H-imidazole
CID 53319147

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide?
The IUPAC name of 1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide (CID 46906800) is 1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide.
What is the SMILES notation for 1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide?
The canonical SMILES for 1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide is Cn1cc[n+](C)c1/C=C/c1cc(-c2ccccc2)cs1.[I-].
What is the InChIKey of 1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide?
The InChIKey is GPDCJKPGBNMBRB-HRNDJLQDSA-M. The full InChI is InChI=1S/C17H17N2S.HI/c1-18-10-11-19(2)17(18)9-8-16-12-15(13-20-16)14-6-4-3-5-7-14;/h3-13H,1-2H3;1H/q+1;/p-1/b9-8+;.
What are the key properties of 1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide?
1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide has a molecular weight of 408.31 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide is sourced from PubChem (CID 46906800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).