2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide

C19H16INO2 — CID 6518096

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide
SMILESC[n+]1c(/C=C/c2ccc3c(c2)OCO3)ccc2ccccc21.[I-]
InChIInChI=1S/C19H16NO2.HI/c1-20-16(10-8-15-4-2-3-5-17(15)20)9-6-14-7-11-18-19(12-14)22-13-21-18;/h2-12H,13H2,1H3;1H/q+1;/p-1/b9-6+;
InChIKeyDSJDARJEBVKLSG-MLBSPLJJSA-M
MW417.25 g/mol
LogP0.57
Rot. Bonds2

About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide (PubChem CID 6518096) has the molecular formula C19H16INO2 and a molecular weight of 417.25 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide
PubChem CID6518096
Molecular FormulaC19H16INO2
Molecular Weight417.25 g/mol
Exact Mass417.02
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide
SMILESC[n+]1c(/C=C/c2ccc3c(c2)OCO3)ccc2ccccc21.[I-]
InChIInChI=1S/C19H16NO2.HI/c1-20-16(10-8-15-4-2-3-5-17(15)20)9-6-14-7-11-18-19(12-14)22-13-21-18;/h2-12H,13H2,1H3;1H/q+1;/p-1/b9-6+;
InChIKeyDSJDARJEBVKLSG-MLBSPLJJSA-M
XLogP0.57
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Berberine
CID 2353
Epiberberine
CID 160876
Graveolinine
CID 11044132
Dubamine
CID 360322
2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 56640861
Galipine
CID 68235
Trisphaeridine
CID 443684
2-[2-(1,3-Benzodioxol-5-Yl)Ethyl]Quinoline
CID 10084876
2-(3',4'-Dimethoxyphenylethyl)quinoline
CID 11483233
N-(3,4-Dimethoxybenzyl)-1,2,3,4-tetrahydroacridin-9-amine (8e)
CID 122199175
(3-Methoxyphenyl)methyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene
CID 91899456
1,3-Benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene
CID 91899457

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide (CID 6518096) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide is C[n+]1c(/C=C/c2ccc3c(c2)OCO3)ccc2ccccc21.[I-].
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide?
The InChIKey is DSJDARJEBVKLSG-MLBSPLJJSA-M. The full InChI is InChI=1S/C19H16NO2.HI/c1-20-16(10-8-15-4-2-3-5-17(15)20)9-6-14-7-11-18-19(12-14)22-13-21-18;/h2-12H,13H2,1H3;1H/q+1;/p-1/b9-6+;.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide has a molecular weight of 417.25 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylquinolin-1-ium iodide is sourced from PubChem (CID 6518096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).