2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide

C11H12BrIN2S — CID 46906722

IUPAC2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1ccc(Br)s1.[I-]
InChIInChI=1S/C11H12BrN2S.HI/c1-13-7-8-14(2)11(13)6-4-9-3-5-10(12)15-9;/h3-8H,1-2H3;1H/q+1;/p-1/b6-4+;
InChIKeyGRPITPYMARBQFV-CVDVRWGVSA-M
MW411.11 g/mol
LogP-0.15
Rot. Bonds2

About 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide

2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide (PubChem CID 46906722) has the molecular formula C11H12BrIN2S and a molecular weight of 411.11 g/mol. Its IUPAC name is 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide
PubChem CID46906722
Molecular FormulaC11H12BrIN2S
Molecular Weight411.11 g/mol
Exact Mass409.89
IUPAC Name2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1ccc(Br)s1.[I-]
InChIInChI=1S/C11H12BrN2S.HI/c1-13-7-8-14(2)11(13)6-4-9-3-5-10(12)15-9;/h3-8H,1-2H3;1H/q+1;/p-1/b6-4+;
InChIKeyGRPITPYMARBQFV-CVDVRWGVSA-M
XLogP-0.15
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.11
LogP ≤ 5-0.15
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The IUPAC name of 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide (CID 46906722) is 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide is Cn1cc[n+](C)c1/C=C/c1ccc(Br)s1.[I-].
What is the InChIKey of 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The InChIKey is GRPITPYMARBQFV-CVDVRWGVSA-M. The full InChI is InChI=1S/C11H12BrN2S.HI/c1-13-7-8-14(2)11(13)6-4-9-3-5-10(12)15-9;/h3-8H,1-2H3;1H/q+1;/p-1/b6-4+;.
What are the key properties of 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide?
2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide has a molecular weight of 411.11 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide is sourced from PubChem (CID 46906722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).