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

C20H19F3INO2 — CID 172730001

IUPAC6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
SMILESC[N+]1=C(CCc2ccc(C(F)(F)F)cc2)c2cc3c(cc2CC1)OCO3.[I-]
InChIInChI=1S/C20H19F3NO2.HI/c1-24-9-8-14-10-18-19(26-12-25-18)11-16(14)17(24)7-4-13-2-5-15(6-3-13)20(21,22)23;/h2-3,5-6,10-11H,4,7-9,12H2,1H3;1H/q+1;/p-1
InChIKeyHQXFQRZUPGZFQP-UHFFFAOYSA-M
MW489.28 g/mol
LogP1.06
Rot. Bonds3

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

6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide (PubChem CID 172730001) has the molecular formula C20H19F3INO2 and a molecular weight of 489.28 g/mol. Its IUPAC name is 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide.

Molecular Properties

Compound Name6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
PubChem CID172730001
Molecular FormulaC20H19F3INO2
Molecular Weight489.28 g/mol
Exact Mass489.04
IUPAC Name6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
SMILESC[N+]1=C(CCc2ccc(C(F)(F)F)cc2)c2cc3c(cc2CC1)OCO3.[I-]
InChIInChI=1S/C20H19F3NO2.HI/c1-24-9-8-14-10-18-19(26-12-25-18)11-16(14)17(24)7-4-13-2-5-15(6-3-13)20(21,22)23;/h2-3,5-6,10-11H,4,7-9,12H2,1H3;1H/q+1;/p-1
InChIKeyHQXFQRZUPGZFQP-UHFFFAOYSA-M
XLogP1.06
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
CID 139942473
7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium
CID 158070652
1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium
CID 87620561
6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 71764740
5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
CID 87621460
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
CID 47032200
6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
CID 87621686
1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride
CID 87620686
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
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
2-(1,3-benzodioxol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110860892
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
The IUPAC name of 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide (CID 172730001) is 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide.
What is the SMILES notation for 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
The canonical SMILES for 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide is C[N+]1=C(CCc2ccc(C(F)(F)F)cc2)c2cc3c(cc2CC1)OCO3.[I-].
What is the InChIKey of 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
The InChIKey is HQXFQRZUPGZFQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19F3NO2.HI/c1-24-9-8-14-10-18-19(26-12-25-18)11-16(14)17(24)7-4-13-2-5-15(6-3-13)20(21,22)23;/h2-3,5-6,10-11H,4,7-9,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide has a molecular weight of 489.28 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide is sourced from PubChem (CID 172730001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).