10-methylacridin-10-ium;trifluoromethanesulfonate

C15H12F3NO3S — CID 22476881

IUPAC10-methylacridin-10-ium;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2cc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H12N.CHF3O3S/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyVDTRTLHZQXBVQE-UHFFFAOYSA-M
MW343.33 g/mol
LogP2.87
Rot. Bonds

About 10-methylacridin-10-ium;trifluoromethanesulfonate

10-methylacridin-10-ium;trifluoromethanesulfonate (PubChem CID 22476881) has the molecular formula C15H12F3NO3S and a molecular weight of 343.33 g/mol. Its IUPAC name is 10-methylacridin-10-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name10-methylacridin-10-ium;trifluoromethanesulfonate
PubChem CID22476881
Molecular FormulaC15H12F3NO3S
Molecular Weight343.33 g/mol
Exact Mass343.05
IUPAC Name10-methylacridin-10-ium;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2cc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H12N.CHF3O3S/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyVDTRTLHZQXBVQE-UHFFFAOYSA-M
XLogP2.87
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.87
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_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methylacridin-10-ium;trifluoromethanesulfonate?
The IUPAC name of 10-methylacridin-10-ium;trifluoromethanesulfonate (CID 22476881) is 10-methylacridin-10-ium;trifluoromethanesulfonate.
What is the SMILES notation for 10-methylacridin-10-ium;trifluoromethanesulfonate?
The canonical SMILES for 10-methylacridin-10-ium;trifluoromethanesulfonate is C[n+]1c2ccccc2cc2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 10-methylacridin-10-ium;trifluoromethanesulfonate?
The InChIKey is VDTRTLHZQXBVQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N.CHF3O3S/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 10-methylacridin-10-ium;trifluoromethanesulfonate?
10-methylacridin-10-ium;trifluoromethanesulfonate has a molecular weight of 343.33 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylacridin-10-ium;trifluoromethanesulfonate is sourced from PubChem (CID 22476881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).