4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide

C19H19IN2O2 — CID 54601049

IUPAC4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide
SMILESCOc1ccc(OC)c(/C=C\c2cn[n+](C)c3ccccc23)c1.[I-]
InChIInChI=1S/C19H19N2O2.HI/c1-21-18-7-5-4-6-17(18)15(13-20-21)9-8-14-12-16(22-2)10-11-19(14)23-3;/h4-13H,1-3H3;1H/q+1;/p-1/b9-8-;
InChIKeyMLSIHAGQBFSCOE-UOQXYWCXSA-M
MW434.28 g/mol
LogP0.25
Rot. Bonds4

About 4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide

4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide (PubChem CID 54601049) has the molecular formula C19H19IN2O2 and a molecular weight of 434.28 g/mol. Its IUPAC name is 4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide.

Molecular Properties

Compound Name4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide
PubChem CID54601049
Molecular FormulaC19H19IN2O2
Molecular Weight434.28 g/mol
Exact Mass434.05
IUPAC Name4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide
SMILESCOc1ccc(OC)c(/C=C\c2cn[n+](C)c3ccccc23)c1.[I-]
InChIInChI=1S/C19H19N2O2.HI/c1-21-18-7-5-4-6-17(18)15(13-20-21)9-8-14-12-16(22-2)10-11-19(14)23-3;/h4-13H,1-3H3;1H/q+1;/p-1/b9-8-;
InChIKeyMLSIHAGQBFSCOE-UOQXYWCXSA-M
XLogP0.25
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 50.25
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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Related Compounds

1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium
CID 54607264
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide
CID 171668959
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]pyridine
CID 144798319
2-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
CID 92967429
2-[(E)-2-iodoethenyl]-1,4-dimethoxybenzene
CID 46839985
2-(2-iodoethenyl)-1,4-dimethoxybenzene
CID 57364234
1,4-dimethoxy-2-(2-methoxyethenyl)benzene
CID 67174730
1,4-dimethoxy-2-[(E)-3-methylbut-1-enyl]benzene
CID 130417604
2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyrrole
CID 131968427
1-[(Z)-2-[2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-2,4-dimethoxybenzene
CID 171376648
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]benzo[h]chromen-2-one
CID 155523051
[(E)-2-(2,5-dimethoxyphenyl)ethenyl]boronic acid
CID 81222718

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide?
The IUPAC name of 4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide (CID 54601049) is 4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide.
What is the SMILES notation for 4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide?
The canonical SMILES for 4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide is COc1ccc(OC)c(/C=C\c2cn[n+](C)c3ccccc23)c1.[I-].
What is the InChIKey of 4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide?
The InChIKey is MLSIHAGQBFSCOE-UOQXYWCXSA-M. The full InChI is InChI=1S/C19H19N2O2.HI/c1-21-18-7-5-4-6-17(18)15(13-20-21)9-8-14-12-16(22-2)10-11-19(14)23-3;/h4-13H,1-3H3;1H/q+1;/p-1/b9-8-;.
What are the key properties of 4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide?
4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide has a molecular weight of 434.28 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide is sourced from PubChem (CID 54601049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).