1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide

C15H15IN2S2 — CID 46906861

IUPAC1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1ccc(-c2cccs2)s1.[I-]
InChIInChI=1S/C15H15N2S2.HI/c1-16-9-10-17(2)15(16)8-6-12-5-7-14(19-12)13-4-3-11-18-13;/h3-11H,1-2H3;1H/q+1;/p-1/b8-6+;
InChIKeyQDPVZPRMPWBRFA-WVLIHFOGSA-M
MW414.34 g/mol
LogP0.81
Rot. Bonds3

About 1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide

1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide (PubChem CID 46906861) has the molecular formula C15H15IN2S2 and a molecular weight of 414.34 g/mol. Its IUPAC name is 1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide.

Molecular Properties

Compound Name1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide
PubChem CID46906861
Molecular FormulaC15H15IN2S2
Molecular Weight414.34 g/mol
Exact Mass413.97
IUPAC Name1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1ccc(-c2cccs2)s1.[I-]
InChIInChI=1S/C15H15N2S2.HI/c1-16-9-10-17(2)15(16)8-6-12-5-7-14(19-12)13-4-3-11-18-13;/h3-11H,1-2H3;1H/q+1;/p-1/b8-6+;
InChIKeyQDPVZPRMPWBRFA-WVLIHFOGSA-M
XLogP0.81
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide?
The IUPAC name of 1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide (CID 46906861) is 1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide.
What is the SMILES notation for 1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide?
The canonical SMILES for 1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide is Cn1cc[n+](C)c1/C=C/c1ccc(-c2cccs2)s1.[I-].
What is the InChIKey of 1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide?
The InChIKey is QDPVZPRMPWBRFA-WVLIHFOGSA-M. The full InChI is InChI=1S/C15H15N2S2.HI/c1-16-9-10-17(2)15(16)8-6-12-5-7-14(19-12)13-4-3-11-18-13;/h3-11H,1-2H3;1H/q+1;/p-1/b8-6+;.
What are the key properties of 1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide?
1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide has a molecular weight of 414.34 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]imidazol-1-ium iodide is sourced from PubChem (CID 46906861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).