3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium

C20H20NO2+ — CID 6044080

IUPAC3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium
SMILESCOc1ccc(OC)c(/C=C/c2cc3ccccc3c[n+]2C)c1
InChIInChI=1S/C20H20NO2/c1-21-14-17-7-5-4-6-15(17)12-18(21)9-8-16-13-19(22-2)10-11-20(16)23-3/h4-14H,1-3H3/q+1/b9-8+
InChIKeyJFYHPNHNNNHAFM-CMDGGOBGSA-N
MW306.39 g/mol
LogP3.85
Rot. Bonds4

About 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium

3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium (PubChem CID 6044080) has the molecular formula C20H20NO2+ and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium
PubChem CID6044080
Molecular FormulaC20H20NO2+
Molecular Weight306.39 g/mol
Exact Mass306.15
IUPAC Name3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium
SMILESCOc1ccc(OC)c(/C=C/c2cc3ccccc3c[n+]2C)c1
InChIInChI=1S/C20H20NO2/c1-21-14-17-7-5-4-6-15(17)12-18(21)9-8-16-13-19(22-2)10-11-20(16)23-3/h4-14H,1-3H3/q+1/b9-8+
InChIKeyJFYHPNHNNNHAFM-CMDGGOBGSA-N
XLogP3.85
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium?
The IUPAC name of 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium (CID 6044080) is 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium.
What is the SMILES notation for 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium?
The canonical SMILES for 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium is COc1ccc(OC)c(/C=C/c2cc3ccccc3c[n+]2C)c1.
What is the InChIKey of 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium?
The InChIKey is JFYHPNHNNNHAFM-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H20NO2/c1-21-14-17-7-5-4-6-15(17)12-18(21)9-8-16-13-19(22-2)10-11-20(16)23-3/h4-14H,1-3H3/q+1/b9-8+.
What are the key properties of 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium?
3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium has a molecular weight of 306.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 6044080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).