1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium

C20H20NO2+ — CID 54607264

IUPAC1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium
SMILESCOc1ccc(OC)c(/C=C\c2c3ccccc3cc[n+]2C)c1
InChIInChI=1S/C20H20NO2/c1-21-13-12-15-6-4-5-7-18(15)19(21)10-8-16-14-17(22-2)9-11-20(16)23-3/h4-14H,1-3H3/q+1/b10-8-
InChIKeyVWWJBQCBLAUJKG-NTMALXAHSA-N
MW306.39 g/mol
LogP3.85
Rot. Bonds4

About 1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium

1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium (PubChem CID 54607264) has the molecular formula C20H20NO2+ and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium
PubChem CID54607264
Molecular FormulaC20H20NO2+
Molecular Weight306.39 g/mol
Exact Mass306.15
IUPAC Name1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium
SMILESCOc1ccc(OC)c(/C=C\c2c3ccccc3cc[n+]2C)c1
InChIInChI=1S/C20H20NO2/c1-21-13-12-15-6-4-5-7-18(15)19(21)10-8-16-14-17(22-2)9-11-20(16)23-3/h4-14H,1-3H3/q+1/b10-8-
InChIKeyVWWJBQCBLAUJKG-NTMALXAHSA-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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Related Compounds

4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide
CID 54601049
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]benzo[h]chromen-2-one
CID 155523051
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide
CID 171668959
2-[(E)-2-iodoethenyl]-1,4-dimethoxybenzene
CID 46839985
1,4-dimethoxy-2-(2-methoxyethenyl)benzene
CID 67174730
2-(2-iodoethenyl)-1,4-dimethoxybenzene
CID 57364234
1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium
CID 101439644
1,4-dimethoxy-2-[(E)-3-methylbut-1-enyl]benzene
CID 130417604
2-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
CID 92967429
diethyl 2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]quinoline-3,4-dicarboxylate
CID 177434529
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]pyridine
CID 144798319
1-methoxy-4-[2-(4-methoxyphenyl)ethenyl]naphthalene
CID 5092945

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium?
The IUPAC name of 1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium (CID 54607264) is 1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium.
What is the SMILES notation for 1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium?
The canonical SMILES for 1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium is COc1ccc(OC)c(/C=C\c2c3ccccc3cc[n+]2C)c1.
What is the InChIKey of 1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium?
The InChIKey is VWWJBQCBLAUJKG-NTMALXAHSA-N. The full InChI is InChI=1S/C20H20NO2/c1-21-13-12-15-6-4-5-7-18(15)19(21)10-8-16-14-17(22-2)9-11-20(16)23-3/h4-14H,1-3H3/q+1/b10-8-.
What are the key properties of 1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium?
1-[(Z)-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 1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 54607264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).