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

C21H24Cl2FNO2 — CID 157088109

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21.[Cl-]
InChIInChI=1S/C21H24ClFNO2.ClH/c1-4-6-19-15-12-21(26-3)20(25-2)11-14(15)9-10-24(19)13-16-17(22)7-5-8-18(16)23;/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3;1H/q+1;/p-1
InChIKeyAEIFUXZVIPGGAT-UHFFFAOYSA-M
MW412.33 g/mol
LogP1.86
Rot. Bonds6

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

2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 157088109) has the molecular formula C21H24Cl2FNO2 and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride
PubChem CID157088109
Molecular FormulaC21H24Cl2FNO2
Molecular Weight412.33 g/mol
Exact Mass411.12
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21.[Cl-]
InChIInChI=1S/C21H24ClFNO2.ClH/c1-4-6-19-15-12-21(26-3)20(25-2)11-14(15)9-10-24(19)13-16-17(22)7-5-8-18(16)23;/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3;1H/q+1;/p-1
InChIKeyAEIFUXZVIPGGAT-UHFFFAOYSA-M
XLogP1.86
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 51.86
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-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87622144
2-[(2,6-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87620488
2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
CID 87621434
2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride
CID 87620641
1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride
CID 87620686
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
1-heptyl-6,7-dimethoxy-2-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium chloride
CID 87620522
2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87621416
1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium
CID 87620561
2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium
CID 87622802
6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride
CID 142705081

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride (CID 157088109) is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride is CCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21.[Cl-].
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride?
The InChIKey is AEIFUXZVIPGGAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24ClFNO2.ClH/c1-4-6-19-15-12-21(26-3)20(25-2)11-14(15)9-10-24(19)13-16-17(22)7-5-8-18(16)23;/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride?
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-propyl-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 412.33 g/mol, XLogP of 1.86, 6 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-propyl-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 157088109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).