5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C28H27F3NO2+ — CID 87621556

IUPAC5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCC(C)(C)c1ccc(C2=[N+](Cc3ccc(C(F)(F)F)cc3)CCc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C28H27F3NO2/c1-27(2,3)21-10-6-19(7-11-21)26-23-15-25-24(33-17-34-25)14-20(23)12-13-32(26)16-18-4-8-22(9-5-18)28(29,30)31/h4-11,14-15H,12-13,16-17H2,1-3H3/q+1
InChIKeyHILIILBSSYSPGH-UHFFFAOYSA-N
MW466.52 g/mol
LogP6.34
Rot. Bonds3

About 5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 87621556) has the molecular formula C28H27F3NO2+ and a molecular weight of 466.52 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID87621556
Molecular FormulaC28H27F3NO2+
Molecular Weight466.52 g/mol
Exact Mass466.20
IUPAC Name5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCC(C)(C)c1ccc(C2=[N+](Cc3ccc(C(F)(F)F)cc3)CCc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C28H27F3NO2/c1-27(2,3)21-10-6-19(7-11-21)26-23-15-25-24(33-17-34-25)14-20(23)12-13-32(26)16-18-4-8-22(9-5-18)28(29,30)31/h4-11,14-15H,12-13,16-17H2,1-3H3/q+1
InChIKeyHILIILBSSYSPGH-UHFFFAOYSA-N
XLogP6.34
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 56.34
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

8,8-Dimethyldihydroberberine
CID 46927984
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxybenzyl)-N-(4-ethylbenzyl)ethanamine
CID 1119870
8,8-Diethyldihydroberberine
CID 56662025
8,8-Dipropyldihydroberberine
CID 56672427
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 145950116
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 145951119
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-tert-butylphenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145954983
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine;hydrochloride
CID 145957467
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(difluoromethyl)phenyl]-N-methylprop-2-en-1-amine;hydrochloride
CID 145957752
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-naphthalen-2-ylprop-2-en-1-amine;hydrochloride
CID 145958929
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-en-1-amine;hydrochloride
CID 145959375
5-(2,3-Dimethoxyphenyl)-7,8-dihydro[1,3]dioxolo[4,5-g]isoquinoline
CID 1236399

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 87621556) is 5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is CC(C)(C)c1ccc(C2=[N+](Cc3ccc(C(F)(F)F)cc3)CCc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is HILIILBSSYSPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3NO2/c1-27(2,3)21-10-6-19(7-11-21)26-23-15-25-24(33-17-34-25)14-20(23)12-13-32(26)16-18-4-8-22(9-5-18)28(29,30)31/h4-11,14-15H,12-13,16-17H2,1-3H3/q+1.
What are the key properties of 5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 466.52 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 87621556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).