2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate

C29H24F3NO4 — CID 25208402

IUPAC2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate
SMILESCOc1cc(OC)c2c(C)[n+](-c3cccc4cc5ccccc5cc34)c(C)cc2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H24NO2.C2HF3O2/c1-17-12-22-14-23(29-3)16-26(30-4)27(22)18(2)28(17)25-11-7-10-21-13-19-8-5-6-9-20(19)15-24(21)25;3-2(4,5)1(6)7/h5-16H,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyVMIRYPJPZZXWSD-UHFFFAOYSA-M
MW507.51 g/mol
LogP5.36
Rot. Bonds3

About 2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate

2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate (PubChem CID 25208402) has the molecular formula C29H24F3NO4 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate
PubChem CID25208402
Molecular FormulaC29H24F3NO4
Molecular Weight507.51 g/mol
Exact Mass507.17
IUPAC Name2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate
SMILESCOc1cc(OC)c2c(C)[n+](-c3cccc4cc5ccccc5cc34)c(C)cc2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H24NO2.C2HF3O2/c1-17-12-22-14-23(29-3)16-26(30-4)27(22)18(2)28(17)25-11-7-10-21-13-19-8-5-6-9-20(19)15-24(21)25;3-2(4,5)1(6)7/h5-16H,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyVMIRYPJPZZXWSD-UHFFFAOYSA-M
XLogP5.36
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate?
The IUPAC name of 2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate (CID 25208402) is 2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate is COc1cc(OC)c2c(C)[n+](-c3cccc4cc5ccccc5cc34)c(C)cc2c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate?
The InChIKey is VMIRYPJPZZXWSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24NO2.C2HF3O2/c1-17-12-22-14-23(29-3)16-26(30-4)27(22)18(2)28(17)25-11-7-10-21-13-19-8-5-6-9-20(19)15-24(21)25;3-2(4,5)1(6)7/h5-16H,1-4H3;(H,6,7)/q+1;/p-1.
What are the key properties of 2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate?
2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate has a molecular weight of 507.51 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-1-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 25208402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).