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

C17H15F3NO3S+ — CID 90973825

IUPAC(9-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
SMILESCCc1c2ccccc2[n+](C)c2cccc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C17H15F3NO3S/c1-3-11-12-7-4-5-8-13(12)21(2)14-9-6-10-15(16(11)14)24-25(22,23)17(18,19)20/h4-10H,3H2,1-2H3/q+1
InChIKeyDNXPLXUDPZDWKC-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.61
Rot. Bonds3

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

(9-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate (PubChem CID 90973825) has the molecular formula C17H15F3NO3S+ and a molecular weight of 370.37 g/mol. Its IUPAC name is (9-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
PubChem CID90973825
Molecular FormulaC17H15F3NO3S+
Molecular Weight370.37 g/mol
Exact Mass370.07
IUPAC Name(9-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
SMILESCCc1c2ccccc2[n+](C)c2cccc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C17H15F3NO3S/c1-3-11-12-7-4-5-8-13(12)21(2)14-9-6-10-15(16(11)14)24-25(22,23)17(18,19)20/h4-10H,3H2,1-2H3/q+1
InChIKeyDNXPLXUDPZDWKC-UHFFFAOYSA-N
XLogP3.61
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.61
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-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (9-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate (CID 90973825) is (9-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (9-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate is CCc1c2ccccc2[n+](C)c2cccc(OS(=O)(=O)C(F)(F)F)c12.
What is the InChIKey of (9-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is DNXPLXUDPZDWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3NO3S/c1-3-11-12-7-4-5-8-13(12)21(2)14-9-6-10-15(16(11)14)24-25(22,23)17(18,19)20/h4-10H,3H2,1-2H3/q+1.
What are the key properties of (9-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate?
(9-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 370.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90973825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).