3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate

C18H18F3NO3S — CID 164678884

IUPAC3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate
SMILESCc1ccc2c(C)c3ccc(C)cc3[n+](C)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H18N.CHF3O3S/c1-11-5-7-14-13(3)15-8-6-12(2)10-17(15)18(4)16(14)9-11;2-1(3,4)8(5,6)7/h5-10H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyQLYYSZBJANRJON-UHFFFAOYSA-M
MW385.41 g/mol
LogP3.79
Rot. Bonds

About 3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate

3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate (PubChem CID 164678884) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate
PubChem CID164678884
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate
SMILESCc1ccc2c(C)c3ccc(C)cc3[n+](C)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H18N.CHF3O3S/c1-11-5-7-14-13(3)15-8-6-12(2)10-17(15)18(4)16(14)9-11;2-1(3,4)8(5,6)7/h5-10H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyQLYYSZBJANRJON-UHFFFAOYSA-M
XLogP3.79
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Pyrvinium
CID 5281035
quinolinium, 2-methyl-1-(3-sulfopropyl)-, inner salt
CID 103914
10-Methylacridinium
CID 22000
10-Methylacridinium methyl sulfate
CID 15859739
2-Methyl-7-phenylquinoline
CID 44427376
9-methyl-2-(trifluoromethyl)-9H-carbazole
CID 49799223
1,1,1-trifluoro-N-[5-[(E)-2-(6-methyl-2-quinolyl)vinyl]-2-naphthyl]methanesulfonamide
CID 6479586
N-[5-[(E)-2-[6-(dimethylamino)-2-quinolyl]vinyl]-2-naphthyl]-1,1,1-trifluoro-methanesulfonamide
CID 6479588
2-[(Z)-(1-ethyl-7-methylquinolin-4(1H)-ylidene)methyl]-1-methylquinolinium
CID 16193144
N-Methylacridinium iodide
CID 2849401
RHPS 4 methosulfate
CID 9804187
Methyl sulfate;8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene
CID 10224059

Frequently Asked Questions

What is the IUPAC name of 3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate?
The IUPAC name of 3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate (CID 164678884) is 3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate?
The canonical SMILES for 3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate is Cc1ccc2c(C)c3ccc(C)cc3[n+](C)c2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate?
The InChIKey is QLYYSZBJANRJON-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N.CHF3O3S/c1-11-5-7-14-13(3)15-8-6-12(2)10-17(15)18(4)16(14)9-11;2-1(3,4)8(5,6)7/h5-10H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate?
3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate has a molecular weight of 385.41 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,10-tetramethylacridin-10-ium;trifluoromethanesulfonate is sourced from PubChem (CID 164678884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).