7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride

C19H20ClNO3 — CID 52915248

IUPAC7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride
SMILESCOc1ccc(CC[n+]2ccc3ccc(OC)c(O)c3c2)cc1.[Cl-]
InChIInChI=1S/C19H19NO3.ClH/c1-22-16-6-3-14(4-7-16)9-11-20-12-10-15-5-8-18(23-2)19(21)17(15)13-20;/h3-8,10,12-13H,9,11H2,1-2H3;1H
InChIKeyVXWCPVNXGMFYKP-UHFFFAOYSA-N
MW345.83 g/mol
LogP0.10
Rot. Bonds5

About 7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride

7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride (PubChem CID 52915248) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride.

Molecular Properties

Compound Name7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride
PubChem CID52915248
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride
SMILESCOc1ccc(CC[n+]2ccc3ccc(OC)c(O)c3c2)cc1.[Cl-]
InChIInChI=1S/C19H19NO3.ClH/c1-22-16-6-3-14(4-7-16)9-11-20-12-10-15-5-8-18(23-2)19(21)17(15)13-20;/h3-8,10,12-13H,9,11H2,1-2H3;1H
InChIKeyVXWCPVNXGMFYKP-UHFFFAOYSA-N
XLogP0.10
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride?
The IUPAC name of 7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride (CID 52915248) is 7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride.
What is the SMILES notation for 7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride?
The canonical SMILES for 7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride is COc1ccc(CC[n+]2ccc3ccc(OC)c(O)c3c2)cc1.[Cl-].
What is the InChIKey of 7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride?
The InChIKey is VXWCPVNXGMFYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.ClH/c1-22-16-6-3-14(4-7-16)9-11-20-12-10-15-5-8-18(23-2)19(21)17(15)13-20;/h3-8,10,12-13H,9,11H2,1-2H3;1H.
What are the key properties of 7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride?
7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride has a molecular weight of 345.83 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride is sourced from PubChem (CID 52915248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).