2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride

C19H21Cl2NO2 — CID 87620641

IUPAC2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1cc2c(cc1OC)C(C)=[N+](Cc1ccccc1Cl)CC2.[Cl-]
InChIInChI=1S/C19H21ClNO2.ClH/c1-13-16-11-19(23-3)18(22-2)10-14(16)8-9-21(13)12-15-6-4-5-7-17(15)20;/h4-7,10-11H,8-9,12H2,1-3H3;1H/q+1;/p-1
InChIKeyCMYOKRZFJKAGBI-UHFFFAOYSA-M
MW366.29 g/mol
LogP0.94
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride

2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 87620641) has the molecular formula C19H21Cl2NO2 and a molecular weight of 366.29 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride
PubChem CID87620641
Molecular FormulaC19H21Cl2NO2
Molecular Weight366.29 g/mol
Exact Mass365.09
IUPAC Name2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1cc2c(cc1OC)C(C)=[N+](Cc1ccccc1Cl)CC2.[Cl-]
InChIInChI=1S/C19H21ClNO2.ClH/c1-13-16-11-19(23-3)18(22-2)10-14(16)8-9-21(13)12-15-6-4-5-7-17(15)20;/h4-7,10-11H,8-9,12H2,1-3H3;1H/q+1;/p-1
InChIKeyCMYOKRZFJKAGBI-UHFFFAOYSA-M
XLogP0.94
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 50.94
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 2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride (CID 87620641) is 2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride is COc1cc2c(cc1OC)C(C)=[N+](Cc1ccccc1Cl)CC2.[Cl-].
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride?
The InChIKey is CMYOKRZFJKAGBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21ClNO2.ClH/c1-13-16-11-19(23-3)18(22-2)10-14(16)8-9-21(13)12-15-6-4-5-7-17(15)20;/h4-7,10-11H,8-9,12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride?
2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 366.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 87620641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).