bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

C42H42F9N9O5S3 — CID 161463773

About bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (PubChem CID 161463773) has the molecular formula C42H42F9N9O5S3 and a molecular weight of 1020.04 g/mol. Its IUPAC name is bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.

Molecular Properties

• Compound Name: bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
• PubChem CID: 161463773
• Molecular Formula: C42H42F9N9O5S3
• Molecular Weight: 1020.04 g/mol
• Exact Mass: 1019.23
• IUPAC Name: bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
• SMILES: CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1cccc[n+]1[O-].CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1cccc[n+]1[O-].CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1ccccn1
• InChI: InChI=1S/2C14H14F3N3O2S.C14H14F3N3OS/c2*1-10(11-6-7-12(18-9-11)14(15,16)17)23(2,22)19-13-5-3-4-8-20(13)21;1-10(11-6-7-12(19-9-11)14(15,16)17)22(2,21)20-13-5-3-4-8-18-13/h2*3-10H,1-2H3;3-10H,1-2H3
• InChIKey: WCDUKUMAUUECJG-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 193.73 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.04
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?

The IUPAC name of bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (CID 161463773) is bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.

What is the SMILES notation for bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?

The canonical SMILES for bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1cccc[n+]1[O-].CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1cccc[n+]1[O-].CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1ccccn1.

What is the InChIKey of bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?

The InChIKey is WCDUKUMAUUECJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14F3N3O2S.C14H14F3N3OS/c2*1-10(11-6-7-12(18-9-11)14(15,16)17)23(2,22)19-13-5-3-4-8-20(13)21;1-10(11-6-7-12(19-9-11)14(15,16)17)22(2,21)20-13-5-3-4-8-18-13/h2*3-10H,1-2H3;3-10H,1-2H3.

What are the key properties of bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?

bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane has a molecular weight of 1020.04 g/mol, XLogP of 10.43, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is sourced from PubChem (CID 161463773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).