6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate

C24H26F3NO4 — CID 24888812

IUPAC6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate
SMILESCOc1cc(OC)c2c(C)[n+](-c3ccc(C(C)C)cc3)c(C)cc2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H26NO2.C2HF3O2/c1-14(2)17-7-9-19(10-8-17)23-15(3)11-18-12-20(24-5)13-21(25-6)22(18)16(23)4;3-2(4,5)1(6)7/h7-14H,1-6H3;(H,6,7)/q+1;/p-1
InChIKeyIXCFXWPIJJRCNV-UHFFFAOYSA-M
MW449.47 g/mol
LogP4.17
Rot. Bonds4

About 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate

6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate (PubChem CID 24888812) has the molecular formula C24H26F3NO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate
PubChem CID24888812
Molecular FormulaC24H26F3NO4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate
SMILESCOc1cc(OC)c2c(C)[n+](-c3ccc(C(C)C)cc3)c(C)cc2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H26NO2.C2HF3O2/c1-14(2)17-7-9-19(10-8-17)23-15(3)11-18-12-20(24-5)13-21(25-6)22(18)16(23)4;3-2(4,5)1(6)7/h7-14H,1-6H3;(H,6,7)/q+1;/p-1
InChIKeyIXCFXWPIJJRCNV-UHFFFAOYSA-M
XLogP4.17
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 15984094
CID 15984094
CID 25208404
CID 25208404
CID 25208406
CID 25208406
CID 25208562
CID 25208562
CID 25208712
CID 25208712
CID 44446723
CID 44446723
CID 44446724
CID 44446724
CID 44571194
CID 44571194
CID 46227534
CID 46227534
CID 25208399
CID 25208399
CID 25208400
CID 25208400
CID 25208402
CID 25208402

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate?
The IUPAC name of 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate (CID 24888812) is 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate is COc1cc(OC)c2c(C)[n+](-c3ccc(C(C)C)cc3)c(C)cc2c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate?
The InChIKey is IXCFXWPIJJRCNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26NO2.C2HF3O2/c1-14(2)17-7-9-19(10-8-17)23-15(3)11-18-12-20(24-5)13-21(25-6)22(18)16(23)4;3-2(4,5)1(6)7/h7-14H,1-6H3;(H,6,7)/q+1;/p-1.
What are the key properties of 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate?
6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate has a molecular weight of 449.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)isoquinolin-2-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 24888812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).