5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide

C22H19IN2O — CID 135534457

IUPAC5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide
SMILESCc1ccc2c(ccc(/C=C/c3ccc(O)c4ncccc34)[n+]2C)c1.[I-]
InChIInChI=1S/C22H18N2O.HI/c1-15-5-11-20-17(14-15)7-10-18(24(20)2)9-6-16-8-12-21(25)22-19(16)4-3-13-23-22;/h3-14H,1-2H3;1H
InChIKeyPWPXDRWDJIJHLD-UHFFFAOYSA-N
MW454.31 g/mol
LogP1.40
Rot. Bonds2

About 5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide

5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide (PubChem CID 135534457) has the molecular formula C22H19IN2O and a molecular weight of 454.31 g/mol. Its IUPAC name is 5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide.

Molecular Properties

Compound Name5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide
PubChem CID135534457
Molecular FormulaC22H19IN2O
Molecular Weight454.31 g/mol
Exact Mass454.05
IUPAC Name5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide
SMILESCc1ccc2c(ccc(/C=C/c3ccc(O)c4ncccc34)[n+]2C)c1.[I-]
InChIInChI=1S/C22H18N2O.HI/c1-15-5-11-20-17(14-15)7-10-18(24(20)2)9-6-16-8-12-21(25)22-19(16)4-3-13-23-22;/h3-14H,1-2H3;1H
InChIKeyPWPXDRWDJIJHLD-UHFFFAOYSA-N
XLogP1.40
TPSA37.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide?
The IUPAC name of 5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide (CID 135534457) is 5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide.
What is the SMILES notation for 5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide?
The canonical SMILES for 5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide is Cc1ccc2c(ccc(/C=C/c3ccc(O)c4ncccc34)[n+]2C)c1.[I-].
What is the InChIKey of 5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide?
The InChIKey is PWPXDRWDJIJHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O.HI/c1-15-5-11-20-17(14-15)7-10-18(24(20)2)9-6-16-8-12-21(25)22-19(16)4-3-13-23-22;/h3-14H,1-2H3;1H.
What are the key properties of 5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide?
5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide has a molecular weight of 454.31 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide is sourced from PubChem (CID 135534457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).