6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride

C22H20ClNO2 — CID 42998855

IUPAC6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride
SMILESCOc1cc2cc[n+](Cc3cccc4ccccc34)cc2cc1OC.[Cl-]
InChIInChI=1S/C22H20NO2.ClH/c1-24-21-12-17-10-11-23(15-19(17)13-22(21)25-2)14-18-8-5-7-16-6-3-4-9-20(16)18;/h3-13,15H,14H2,1-2H3;1H/q+1;/p-1
InChIKeyUVQXQSYEFHLUJY-UHFFFAOYSA-M
MW365.86 g/mol
LogP1.35
Rot. Bonds4

About 6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride

6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride (PubChem CID 42998855) has the molecular formula C22H20ClNO2 and a molecular weight of 365.86 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride
PubChem CID42998855
Molecular FormulaC22H20ClNO2
Molecular Weight365.86 g/mol
Exact Mass365.12
IUPAC Name6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride
SMILESCOc1cc2cc[n+](Cc3cccc4ccccc34)cc2cc1OC.[Cl-]
InChIInChI=1S/C22H20NO2.ClH/c1-24-21-12-17-10-11-23(15-19(17)13-22(21)25-2)14-18-8-5-7-16-6-3-4-9-20(16)18;/h3-13,15H,14H2,1-2H3;1H/q+1;/p-1
InChIKeyUVQXQSYEFHLUJY-UHFFFAOYSA-M
XLogP1.35
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 51.35
H-Bond Donors ≤ 50
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 6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride?
The IUPAC name of 6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride (CID 42998855) is 6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride.
What is the SMILES notation for 6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride?
The canonical SMILES for 6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride is COc1cc2cc[n+](Cc3cccc4ccccc34)cc2cc1OC.[Cl-].
What is the InChIKey of 6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride?
The InChIKey is UVQXQSYEFHLUJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20NO2.ClH/c1-24-21-12-17-10-11-23(15-19(17)13-22(21)25-2)14-18-8-5-7-16-6-3-4-9-20(16)18;/h3-13,15H,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride?
6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride has a molecular weight of 365.86 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride is sourced from PubChem (CID 42998855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).