(9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate

C22H17F3NO3S+ — CID 91364465

IUPAC(9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(Cc2ccccc2)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C22H17F3NO3S/c1-26-18-11-6-5-10-16(18)17(14-15-8-3-2-4-9-15)21-19(26)12-7-13-20(21)29-30(27,28)22(23,24)25/h2-13H,14H2,1H3/q+1
InChIKeyGGLNKHCWFMLKQA-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.64
Rot. Bonds4

About (9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate

(9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate (PubChem CID 91364465) has the molecular formula C22H17F3NO3S+ and a molecular weight of 432.44 g/mol. Its IUPAC name is (9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
PubChem CID91364465
Molecular FormulaC22H17F3NO3S+
Molecular Weight432.44 g/mol
Exact Mass432.09
IUPAC Name(9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(Cc2ccccc2)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C22H17F3NO3S/c1-26-18-11-6-5-10-16(18)17(14-15-8-3-2-4-9-15)21-19(26)12-7-13-20(21)29-30(27,28)22(23,24)25/h2-13H,14H2,1H3/q+1
InChIKeyGGLNKHCWFMLKQA-UHFFFAOYSA-N
XLogP4.64
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate (CID 91364465) is (9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate is C[n+]1c2ccccc2c(Cc2ccccc2)c2c(OS(=O)(=O)C(F)(F)F)cccc21.
What is the InChIKey of (9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is GGLNKHCWFMLKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3NO3S/c1-26-18-11-6-5-10-16(18)17(14-15-8-3-2-4-9-15)21-19(26)12-7-13-20(21)29-30(27,28)22(23,24)25/h2-13H,14H2,1H3/q+1.
What are the key properties of (9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate?
(9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 432.44 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91364465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).