4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide

C18H16INO2 — CID 54610208

IUPAC4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
SMILESC[n+]1ccc(/C=C/c2ccc(O)c(O)c2)c2ccccc21.[I-]
InChIInChI=1S/C18H15NO2.HI/c1-19-11-10-14(15-4-2-3-5-16(15)19)8-6-13-7-9-17(20)18(21)12-13;/h2-12,21H,1H3;1H
InChIKeyTWDWXXDVHFQLPG-UHFFFAOYSA-N
MW405.24 g/mol
LogP0.25
Rot. Bonds2

About 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide

4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide (PubChem CID 54610208) has the molecular formula C18H16INO2 and a molecular weight of 405.24 g/mol. Its IUPAC name is 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide.

Molecular Properties

Compound Name4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
PubChem CID54610208
Molecular FormulaC18H16INO2
Molecular Weight405.24 g/mol
Exact Mass405.02
IUPAC Name4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
SMILESC[n+]1ccc(/C=C/c2ccc(O)c(O)c2)c2ccccc21.[I-]
InChIInChI=1S/C18H15NO2.HI/c1-19-11-10-14(15-4-2-3-5-16(15)19)8-6-13-7-9-17(20)18(21)12-13;/h2-12,21H,1H3;1H
InChIKeyTWDWXXDVHFQLPG-UHFFFAOYSA-N
XLogP0.25
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide?
The IUPAC name of 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide (CID 54610208) is 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide.
What is the SMILES notation for 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide?
The canonical SMILES for 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide is C[n+]1ccc(/C=C/c2ccc(O)c(O)c2)c2ccccc21.[I-].
What is the InChIKey of 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide?
The InChIKey is TWDWXXDVHFQLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2.HI/c1-19-11-10-14(15-4-2-3-5-16(15)19)8-6-13-7-9-17(20)18(21)12-13;/h2-12,21H,1H3;1H.
What are the key properties of 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide?
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide has a molecular weight of 405.24 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide is sourced from PubChem (CID 54610208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).