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

C17H17IN2S — CID 46906857

IUPAC1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1ccc(-c2ccccc2)s1.[I-]
InChIInChI=1S/C17H17N2S.HI/c1-18-12-13-19(2)17(18)11-9-15-8-10-16(20-15)14-6-4-3-5-7-14;/h3-13H,1-2H3;1H/q+1;/p-1/b11-9+;
InChIKeyMHDUTXWDAANPMF-LBEJWNQZSA-M
MW408.31 g/mol
LogP0.75
Rot. Bonds3

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

1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide (PubChem CID 46906857) has the molecular formula C17H17IN2S and a molecular weight of 408.31 g/mol. Its IUPAC name is 1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide.

Molecular Properties

Compound Name1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide
PubChem CID46906857
Molecular FormulaC17H17IN2S
Molecular Weight408.31 g/mol
Exact Mass408.02
IUPAC Name1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1ccc(-c2ccccc2)s1.[I-]
InChIInChI=1S/C17H17N2S.HI/c1-18-12-13-19(2)17(18)11-9-15-8-10-16(20-15)14-6-4-3-5-7-14;/h3-13H,1-2H3;1H/q+1;/p-1/b11-9+;
InChIKeyMHDUTXWDAANPMF-LBEJWNQZSA-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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide?
The IUPAC name of 1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide (CID 46906857) is 1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide.
What is the SMILES notation for 1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide?
The canonical SMILES for 1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide is Cn1cc[n+](C)c1/C=C/c1ccc(-c2ccccc2)s1.[I-].
What is the InChIKey of 1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide?
The InChIKey is MHDUTXWDAANPMF-LBEJWNQZSA-M. The full InChI is InChI=1S/C17H17N2S.HI/c1-18-12-13-19(2)17(18)11-9-15-8-10-16(20-15)14-6-4-3-5-7-14;/h3-13H,1-2H3;1H/q+1;/p-1/b11-9+;.
What are the key properties of 1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide?
1,3-dimethyl-2-[(E)-2-(5-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-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide is sourced from PubChem (CID 46906857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).