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

C28H27ClF3NO2 — CID 87621555

IUPAC5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
SMILESCC(C)(C)c1ccc(C2=[N+](Cc3ccc(C(F)(F)F)cc3)CCc3cc4c(cc32)OCO4)cc1.[Cl-]
InChIInChI=1S/C28H27F3NO2.ClH/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;1H/q+1;/p-1
InChIKeyOIOOAFWRIDSBES-UHFFFAOYSA-M
MW501.98 g/mol
LogP3.34
Rot. Bonds3

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

5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride (PubChem CID 87621555) has the molecular formula C28H27ClF3NO2 and a molecular weight of 501.98 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 chloride.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
PubChem CID87621555
Molecular FormulaC28H27ClF3NO2
Molecular Weight501.98 g/mol
Exact Mass501.17
IUPAC Name5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
SMILESCC(C)(C)c1ccc(C2=[N+](Cc3ccc(C(F)(F)F)cc3)CCc3cc4c(cc32)OCO4)cc1.[Cl-]
InChIInChI=1S/C28H27F3NO2.ClH/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;1H/q+1;/p-1
InChIKeyOIOOAFWRIDSBES-UHFFFAOYSA-M
XLogP3.34
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.98
LogP ≤ 53.34
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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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 chloride?
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 chloride (CID 87621555) is 5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride.
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 chloride?
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 chloride is CC(C)(C)c1ccc(C2=[N+](Cc3ccc(C(F)(F)F)cc3)CCc3cc4c(cc32)OCO4)cc1.[Cl-].
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 chloride?
The InChIKey is OIOOAFWRIDSBES-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27F3NO2.ClH/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;1H/q+1;/p-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 chloride?
5-(4-tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride has a molecular weight of 501.98 g/mol, XLogP of 3.34, 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 chloride is sourced from PubChem (CID 87621555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).