(2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

C26H24F3NO5S — CID 139073467

IUPAC(2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccccc2C(C)(C)C)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H24NO2.CHF3O3S/c1-25(2,3)19-13-7-10-16-22(19)28-24(27)23-17-11-5-8-14-20(17)26(4)21-15-9-6-12-18(21)23;2-1(3,4)8(5,6)7/h5-16H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyMESJJSKLOILFOL-UHFFFAOYSA-M
MW519.54 g/mol
LogP5.39
Rot. Bonds2

About (2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

(2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 139073467) has the molecular formula C26H24F3NO5S and a molecular weight of 519.54 g/mol. Its IUPAC name is (2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID139073467
Molecular FormulaC26H24F3NO5S
Molecular Weight519.54 g/mol
Exact Mass519.13
IUPAC Name(2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccccc2C(C)(C)C)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H24NO2.CHF3O3S/c1-25(2,3)19-13-7-10-16-22(19)28-24(27)23-17-11-5-8-14-20(17)26(4)21-15-9-6-12-18(21)23;2-1(3,4)8(5,6)7/h5-16H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyMESJJSKLOILFOL-UHFFFAOYSA-M
XLogP5.39
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of (2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 139073467) is (2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for (2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for (2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is C[n+]1c2ccccc2c(C(=O)Oc2ccccc2C(C)(C)C)c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is MESJJSKLOILFOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24NO2.CHF3O3S/c1-25(2,3)19-13-7-10-16-22(19)28-24(27)23-17-11-5-8-14-20(17)26(4)21-15-9-6-12-18(21)23;2-1(3,4)8(5,6)7/h5-16H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
(2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 519.54 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 139073467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).