7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium

C24H27F3NO2+ — CID 158070652

IUPAC7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium
SMILESCCCC1C[N+](C)=C(CCc2ccc(C(F)(F)F)cc2)c2cc3c(cc21)OCCO3
InChIInChI=1S/C24H27F3NO2/c1-3-4-17-15-28(2)21(10-7-16-5-8-18(9-6-16)24(25,26)27)20-14-23-22(13-19(17)20)29-11-12-30-23/h5-6,8-9,13-14,17H,3-4,7,10-12,15H2,1-2H3/q+1
InChIKeyFLTYLLOJXUXAGX-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.44
Rot. Bonds5

About 7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium

7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium (PubChem CID 158070652) has the molecular formula C24H27F3NO2+ and a molecular weight of 418.48 g/mol. Its IUPAC name is 7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium.

Molecular Properties

Compound Name7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium
PubChem CID158070652
Molecular FormulaC24H27F3NO2+
Molecular Weight418.48 g/mol
Exact Mass418.20
IUPAC Name7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium
SMILESCCCC1C[N+](C)=C(CCc2ccc(C(F)(F)F)cc2)c2cc3c(cc21)OCCO3
InChIInChI=1S/C24H27F3NO2/c1-3-4-17-15-28(2)21(10-7-16-5-8-18(9-6-16)24(25,26)27)20-14-23-22(13-19(17)20)29-11-12-30-23/h5-6,8-9,13-14,17H,3-4,7,10-12,15H2,1-2H3/q+1
InChIKeyFLTYLLOJXUXAGX-UHFFFAOYSA-N
XLogP5.44
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.44
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 7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium?
The IUPAC name of 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) is 7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium.
What is the SMILES notation for 7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium?
The canonical SMILES for 7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium is CCCC1C[N+](C)=C(CCc2ccc(C(F)(F)F)cc2)c2cc3c(cc21)OCCO3.
What is the InChIKey of 7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium?
The InChIKey is FLTYLLOJXUXAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3NO2/c1-3-4-17-15-28(2)21(10-7-16-5-8-18(9-6-16)24(25,26)27)20-14-23-22(13-19(17)20)29-11-12-30-23/h5-6,8-9,13-14,17H,3-4,7,10-12,15H2,1-2H3/q+1.
What are the key properties of 7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium?
7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium has a molecular weight of 418.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-propyl-6-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7-ium is sourced from PubChem (CID 158070652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).