5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide

C22H19IN2O — CID 135534478

IUPAC5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide
SMILESCc1cc(/C=C/c2cc[n+](C)c3ccccc23)c(O)c2ncccc12.[I-]
InChIInChI=1S/C22H18N2O.HI/c1-15-14-17(22(25)21-18(15)7-5-12-23-21)10-9-16-11-13-24(2)20-8-4-3-6-19(16)20;/h3-14H,1-2H3;1H
InChIKeyMNAHQEBGYKILRR-UHFFFAOYSA-N
MW454.31 g/mol
LogP1.40
Rot. Bonds2

About 5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide

5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide (PubChem CID 135534478) has the molecular formula C22H19IN2O and a molecular weight of 454.31 g/mol. Its IUPAC name is 5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide.

Molecular Properties

Compound Name5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide
PubChem CID135534478
Molecular FormulaC22H19IN2O
Molecular Weight454.31 g/mol
Exact Mass454.05
IUPAC Name5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide
SMILESCc1cc(/C=C/c2cc[n+](C)c3ccccc23)c(O)c2ncccc12.[I-]
InChIInChI=1S/C22H18N2O.HI/c1-15-14-17(22(25)21-18(15)7-5-12-23-21)10-9-16-11-13-24(2)20-8-4-3-6-19(16)20;/h3-14H,1-2H3;1H
InChIKeyMNAHQEBGYKILRR-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-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide?
The IUPAC name of 5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide (CID 135534478) is 5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide.
What is the SMILES notation for 5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide?
The canonical SMILES for 5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide is Cc1cc(/C=C/c2cc[n+](C)c3ccccc23)c(O)c2ncccc12.[I-].
What is the InChIKey of 5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide?
The InChIKey is MNAHQEBGYKILRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O.HI/c1-15-14-17(22(25)21-18(15)7-5-12-23-21)10-9-16-11-13-24(2)20-8-4-3-6-19(16)20;/h3-14H,1-2H3;1H.
What are the key properties of 5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide?
5-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-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-methyl-7-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide is sourced from PubChem (CID 135534478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).