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

C25H32ClFNO2+ — CID 87622057

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C25H32ClFNO2/c1-4-5-6-7-8-12-23-19-16-25(30-3)24(29-2)15-18(19)13-14-28(23)17-20-21(26)10-9-11-22(20)27/h9-11,15-16H,4-8,12-14,17H2,1-3H3/q+1
InChIKeyZEECHIAEOIKMCJ-UHFFFAOYSA-N
MW432.99 g/mol
LogP6.41
Rot. Bonds10

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

2-[(2-chloro-6-fluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium (PubChem CID 87622057) has the molecular formula C25H32ClFNO2+ and a molecular weight of 432.99 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
PubChem CID87622057
Molecular FormulaC25H32ClFNO2+
Molecular Weight432.99 g/mol
Exact Mass432.21
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C25H32ClFNO2/c1-4-5-6-7-8-12-23-19-16-25(30-3)24(29-2)15-18(19)13-14-28(23)17-20-21(26)10-9-11-22(20)27/h9-11,15-16H,4-8,12-14,17H2,1-3H3/q+1
InChIKeyZEECHIAEOIKMCJ-UHFFFAOYSA-N
XLogP6.41
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.99
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium (CID 87622057) is 2-[(2-chloro-6-fluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium is CCCCCCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
The InChIKey is ZEECHIAEOIKMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFNO2/c1-4-5-6-7-8-12-23-19-16-25(30-3)24(29-2)15-18(19)13-14-28(23)17-20-21(26)10-9-11-22(20)27/h9-11,15-16H,4-8,12-14,17H2,1-3H3/q+1.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium?
2-[(2-chloro-6-fluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium has a molecular weight of 432.99 g/mol, XLogP of 6.41, 10 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]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87622057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).