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

C19H20F2NO2+ — CID 87621416

IUPAC2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(C)=[N+](Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C19H20F2NO2/c1-12-15-10-19(24-3)18(23-2)9-14(15)6-7-22(12)11-13-4-5-16(20)17(21)8-13/h4-5,8-10H,6-7,11H2,1-3H3/q+1
InChIKeyJNUAGEOYLJCASB-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.56
Rot. Bonds4

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

2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 87621416) has the molecular formula C19H20F2NO2+ and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
PubChem CID87621416
Molecular FormulaC19H20F2NO2+
Molecular Weight332.37 g/mol
Exact Mass332.15
IUPAC Name2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(C)=[N+](Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C19H20F2NO2/c1-12-15-10-19(24-3)18(23-2)9-14(15)6-7-22(12)11-13-4-5-16(20)17(21)8-13/h4-5,8-10H,6-7,11H2,1-3H3/q+1
InChIKeyJNUAGEOYLJCASB-UHFFFAOYSA-N
XLogP3.56
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.56
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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Related Compounds

2-[(2,6-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87620488
2-[(3,4-difluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
CID 87622147
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87622144
2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride
CID 87620641
1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium
CID 87620561
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
CID 86633833
6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
CID 87621686
2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride
CID 87620514
1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride
CID 87620686
6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium
CID 11812872
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
CID 11995052
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride
CID 157088109

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium (CID 87621416) is 2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)C(C)=[N+](Cc1ccc(F)c(F)c1)CC2.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is JNUAGEOYLJCASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2NO2/c1-12-15-10-19(24-3)18(23-2)9-14(15)6-7-22(12)11-13-4-5-16(20)17(21)8-13/h4-5,8-10H,6-7,11H2,1-3H3/q+1.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium?
2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 332.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87621416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).