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

C20H23FNO2+ — CID 87620774

IUPAC1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
SMILESCCC1=[N+](Cc2ccccc2F)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C20H23FNO2/c1-4-18-16-12-20(24-3)19(23-2)11-14(16)9-10-22(18)13-15-7-5-6-8-17(15)21/h5-8,11-12H,4,9-10,13H2,1-3H3/q+1
InChIKeyXTSGPKXOELQRID-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.81
Rot. Bonds5

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

1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium (PubChem CID 87620774) has the molecular formula C20H23FNO2+ and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
PubChem CID87620774
Molecular FormulaC20H23FNO2+
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
SMILESCCC1=[N+](Cc2ccccc2F)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C20H23FNO2/c1-4-18-16-12-20(24-3)19(23-2)11-14(16)9-10-22(18)13-15-7-5-6-8-17(15)21/h5-8,11-12H,4,9-10,13H2,1-3H3/q+1
InChIKeyXTSGPKXOELQRID-UHFFFAOYSA-N
XLogP3.81
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.81
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 1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium (CID 87620774) is 1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium is CCC1=[N+](Cc2ccccc2F)CCc2cc(OC)c(OC)cc21.
What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
The InChIKey is XTSGPKXOELQRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FNO2/c1-4-18-16-12-20(24-3)19(23-2)11-14(16)9-10-22(18)13-15-7-5-6-8-17(15)21/h5-8,11-12H,4,9-10,13H2,1-3H3/q+1.
What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium has a molecular weight of 328.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87620774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).