1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride

C25H31ClF3NO2 — CID 87620686

IUPAC1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride
SMILESCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc(OC)c(OC)cc21.[Cl-]
InChIInChI=1S/C25H31F3NO2.ClH/c1-4-5-6-7-8-22-21-16-24(31-3)23(30-2)15-19(21)13-14-29(22)17-18-9-11-20(12-10-18)25(26,27)28;/h9-12,15-16H,4-8,13-14,17H2,1-3H3;1H/q+1;/p-1
InChIKeyNEIXDWXQOVNAGY-UHFFFAOYSA-M
MW469.98 g/mol
LogP3.25
Rot. Bonds9

About 1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride

1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 87620686) has the molecular formula C25H31ClF3NO2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride
PubChem CID87620686
Molecular FormulaC25H31ClF3NO2
Molecular Weight469.98 g/mol
Exact Mass469.20
IUPAC Name1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride
SMILESCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc(OC)c(OC)cc21.[Cl-]
InChIInChI=1S/C25H31F3NO2.ClH/c1-4-5-6-7-8-22-21-16-24(31-3)23(30-2)15-19(21)13-14-29(22)17-18-9-11-20(12-10-18)25(26,27)28;/h9-12,15-16H,4-8,13-14,17H2,1-3H3;1H/q+1;/p-1
InChIKeyNEIXDWXQOVNAGY-UHFFFAOYSA-M
XLogP3.25
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 53.25
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 1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride?
The IUPAC name of 1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride (CID 87620686) is 1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride.
What is the SMILES notation for 1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride?
The canonical SMILES for 1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride is CCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc(OC)c(OC)cc21.[Cl-].
What is the InChIKey of 1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride?
The InChIKey is NEIXDWXQOVNAGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31F3NO2.ClH/c1-4-5-6-7-8-22-21-16-24(31-3)23(30-2)15-19(21)13-14-29(22)17-18-9-11-20(12-10-18)25(26,27)28;/h9-12,15-16H,4-8,13-14,17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride?
1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 469.98 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 87620686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).