6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

C21H21F3INO2 — CID 139942443

IUPAC6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
SMILESC[N+]1(C)CCc2cc3c(cc2C1C=Cc1ccc(C(F)(F)F)cc1)OCO3.[I-]
InChIInChI=1S/C21H21F3NO2.HI/c1-25(2)10-9-15-11-19-20(27-13-26-19)12-17(15)18(25)8-5-14-3-6-16(7-4-14)21(22,23)24;/h3-8,11-12,18H,9-10,13H2,1-2H3;1H/q+1;/p-1
InChIKeyIYNYRPOYVSYZFP-UHFFFAOYSA-M
MW503.30 g/mol
LogP1.83
Rot. Bonds2

About 6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide (PubChem CID 139942443) has the molecular formula C21H21F3INO2 and a molecular weight of 503.30 g/mol. Its IUPAC name is 6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide.

Molecular Properties

Compound Name6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
PubChem CID139942443
Molecular FormulaC21H21F3INO2
Molecular Weight503.30 g/mol
Exact Mass503.06
IUPAC Name6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
SMILESC[N+]1(C)CCc2cc3c(cc2C1C=Cc1ccc(C(F)(F)F)cc1)OCO3.[I-]
InChIInChI=1S/C21H21F3NO2.HI/c1-25(2)10-9-15-11-19-20(27-13-26-19)12-17(15)18(25)8-5-14-3-6-16(7-4-14)21(22,23)24;/h3-8,11-12,18H,9-10,13H2,1-2H3;1H/q+1;/p-1
InChIKeyIYNYRPOYVSYZFP-UHFFFAOYSA-M
XLogP1.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 70111228
6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
CID 139942473
2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxirane
CID 59001960
(5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 71697185
(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
CID 60602407
8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 70124322
5-[[(5R)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]methyl]-2-methoxyphenol
CID 163008475
6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 71764740
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 172730001
8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 162541290
7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate
CID 15379950

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
The IUPAC name of 6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide (CID 139942443) is 6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide.
What is the SMILES notation for 6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
The canonical SMILES for 6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide is C[N+]1(C)CCc2cc3c(cc2C1C=Cc1ccc(C(F)(F)F)cc1)OCO3.[I-].
What is the InChIKey of 6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
The InChIKey is IYNYRPOYVSYZFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21F3NO2.HI/c1-25(2)10-9-15-11-19-20(27-13-26-19)12-17(15)18(25)8-5-14-3-6-16(7-4-14)21(22,23)24;/h3-8,11-12,18H,9-10,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide has a molecular weight of 503.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide is sourced from PubChem (CID 139942443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).