2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide

C20H22INO — CID 71463214

IUPAC2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide
SMILESCOc1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.[I-]
InChIInChI=1S/C20H22NO.HI/c1-20(2)17-7-5-6-8-18(17)21(3)19(20)14-11-15-9-12-16(22-4)13-10-15;/h5-14H,1-4H3;1H/q+1;/p-1/b14-11+;
InChIKeyIRPSTTBCEOBEMW-JHGYPSGKSA-M
MW419.31 g/mol
LogP1.42
Rot. Bonds3

About 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide

2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide (PubChem CID 71463214) has the molecular formula C20H22INO and a molecular weight of 419.31 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide
PubChem CID71463214
Molecular FormulaC20H22INO
Molecular Weight419.31 g/mol
Exact Mass419.07
IUPAC Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide
SMILESCOc1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.[I-]
InChIInChI=1S/C20H22NO.HI/c1-20(2)17-7-5-6-8-18(17)21(3)19(20)14-11-15-9-12-16(22-4)13-10-15;/h5-14H,1-4H3;1H/q+1;/p-1/b14-11+;
InChIKeyIRPSTTBCEOBEMW-JHGYPSGKSA-M
XLogP1.42
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide?
The IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide (CID 71463214) is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide is COc1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.[I-].
What is the InChIKey of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide?
The InChIKey is IRPSTTBCEOBEMW-JHGYPSGKSA-M. The full InChI is InChI=1S/C20H22NO.HI/c1-20(2)17-7-5-6-8-18(17)21(3)19(20)14-11-15-9-12-16(22-4)13-10-15;/h5-14H,1-4H3;1H/q+1;/p-1/b14-11+;.
What are the key properties of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide?
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide has a molecular weight of 419.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium iodide is sourced from PubChem (CID 71463214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).