1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate

C14H9F3N2O5S — CID 87246136

IUPAC1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate
SMILESC[n+]1cccc2c1-c1ncccc1C(=O)C2=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H9N2O2.CHF3O3S/c1-15-7-3-5-9-11(15)10-8(4-2-6-14-10)12(16)13(9)17;2-1(3,4)8(5,6)7/h2-7H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyJOUVLAZOIVGSAW-UHFFFAOYSA-M
MW374.30 g/mol
LogP1.00
Rot. Bonds

About 1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate

1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate (PubChem CID 87246136) has the molecular formula C14H9F3N2O5S and a molecular weight of 374.30 g/mol. Its IUPAC name is 1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate
PubChem CID87246136
Molecular FormulaC14H9F3N2O5S
Molecular Weight374.30 g/mol
Exact Mass374.02
IUPAC Name1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate
SMILESC[n+]1cccc2c1-c1ncccc1C(=O)C2=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H9N2O2.CHF3O3S/c1-15-7-3-5-9-11(15)10-8(4-2-6-14-10)12(16)13(9)17;2-1(3,4)8(5,6)7/h2-7H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyJOUVLAZOIVGSAW-UHFFFAOYSA-M
XLogP1.00
TPSA108.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate?
The IUPAC name of 1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate (CID 87246136) is 1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate.
What is the SMILES notation for 1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate?
The canonical SMILES for 1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate is C[n+]1cccc2c1-c1ncccc1C(=O)C2=O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate?
The InChIKey is JOUVLAZOIVGSAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9N2O2.CHF3O3S/c1-15-7-3-5-9-11(15)10-8(4-2-6-14-10)12(16)13(9)17;2-1(3,4)8(5,6)7/h2-7H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate?
1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate has a molecular weight of 374.30 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate is sourced from PubChem (CID 87246136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).