7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide

C24H23IN2O2 — CID 135488971

IUPAC7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide
SMILESCCOc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1.[I-]
InChIInChI=1S/C24H22N2O2.HI/c1-4-28-20-11-12-22-17(15-20)7-9-19(26(22)3)10-8-18-14-16(2)21-6-5-13-25-23(21)24(18)27;/h5-15H,4H2,1-3H3;1H
InChIKeySKKWOFYFAZFNEG-UHFFFAOYSA-N
MW498.36 g/mol
LogP1.80
Rot. Bonds4

About 7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide

7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide (PubChem CID 135488971) has the molecular formula C24H23IN2O2 and a molecular weight of 498.36 g/mol. Its IUPAC name is 7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide.

Molecular Properties

Compound Name7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide
PubChem CID135488971
Molecular FormulaC24H23IN2O2
Molecular Weight498.36 g/mol
Exact Mass498.08
IUPAC Name7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide
SMILESCCOc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1.[I-]
InChIInChI=1S/C24H22N2O2.HI/c1-4-28-20-11-12-22-17(15-20)7-9-19(26(22)3)10-8-18-14-16(2)21-6-5-13-25-23(21)24(18)27;/h5-15H,4H2,1-3H3;1H
InChIKeySKKWOFYFAZFNEG-UHFFFAOYSA-N
XLogP1.80
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide?
The IUPAC name of 7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide (CID 135488971) is 7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide.
What is the SMILES notation for 7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide?
The canonical SMILES for 7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide is CCOc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1.[I-].
What is the InChIKey of 7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide?
The InChIKey is SKKWOFYFAZFNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2.HI/c1-4-28-20-11-12-22-17(15-20)7-9-19(26(22)3)10-8-18-14-16(2)21-6-5-13-25-23(21)24(18)27;/h5-15H,4H2,1-3H3;1H.
What are the key properties of 7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide?
7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide has a molecular weight of 498.36 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide is sourced from PubChem (CID 135488971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).