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

C19H20ClFNO2+ — CID 87622144

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(C)=[N+](Cc1c(F)cccc1Cl)CC2
InChIInChI=1S/C19H20ClFNO2/c1-12-14-10-19(24-3)18(23-2)9-13(14)7-8-22(12)11-15-16(20)5-4-6-17(15)21/h4-6,9-10H,7-8,11H2,1-3H3/q+1
InChIKeyUDHJOAMMSKLZLB-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.07
Rot. Bonds4

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

2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 87622144) has the molecular formula C19H20ClFNO2+ and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
PubChem CID87622144
Molecular FormulaC19H20ClFNO2+
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(C)=[N+](Cc1c(F)cccc1Cl)CC2
InChIInChI=1S/C19H20ClFNO2/c1-12-14-10-19(24-3)18(23-2)9-13(14)7-8-22(12)11-15-16(20)5-4-6-17(15)21/h4-6,9-10H,7-8,11H2,1-3H3/q+1
InChIKeyUDHJOAMMSKLZLB-UHFFFAOYSA-N
XLogP4.07
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.07
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-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium (CID 87622144) is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)C(C)=[N+](Cc1c(F)cccc1Cl)CC2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is UDHJOAMMSKLZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFNO2/c1-12-14-10-19(24-3)18(23-2)9-13(14)7-8-22(12)11-15-16(20)5-4-6-17(15)21/h4-6,9-10H,7-8,11H2,1-3H3/q+1.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium?
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 348.83 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87622144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).