7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride

C19H20ClNO2 — CID 52915244

IUPAC7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride
SMILESCOc1ccc2cc[n+](CCc3ccccc3C)cc2c1O.[Cl-]
InChIInChI=1S/C19H19NO2.ClH/c1-14-5-3-4-6-15(14)9-11-20-12-10-16-7-8-18(22-2)19(21)17(16)13-20;/h3-8,10,12-13H,9,11H2,1-2H3;1H
InChIKeyBJMOPBLZFHLVDK-UHFFFAOYSA-N
MW329.83 g/mol
LogP0.40
Rot. Bonds4

About 7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride

7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride (PubChem CID 52915244) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride.

Molecular Properties

Compound Name7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride
PubChem CID52915244
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride
SMILESCOc1ccc2cc[n+](CCc3ccccc3C)cc2c1O.[Cl-]
InChIInChI=1S/C19H19NO2.ClH/c1-14-5-3-4-6-15(14)9-11-20-12-10-16-7-8-18(22-2)19(21)17(16)13-20;/h3-8,10,12-13H,9,11H2,1-2H3;1H
InChIKeyBJMOPBLZFHLVDK-UHFFFAOYSA-N
XLogP0.40
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride?
The IUPAC name of 7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride (CID 52915244) is 7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride.
What is the SMILES notation for 7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride?
The canonical SMILES for 7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride is COc1ccc2cc[n+](CCc3ccccc3C)cc2c1O.[Cl-].
What is the InChIKey of 7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride?
The InChIKey is BJMOPBLZFHLVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2.ClH/c1-14-5-3-4-6-15(14)9-11-20-12-10-16-7-8-18(22-2)19(21)17(16)13-20;/h3-8,10,12-13H,9,11H2,1-2H3;1H.
What are the key properties of 7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride?
7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride has a molecular weight of 329.83 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride is sourced from PubChem (CID 52915244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).