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

C42H51N9O5S3 — CID 158514006

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

bis(methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane);methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-pyridin-2-ylimino-λ6-sulfane (PubChem CID 158514006) has the molecular formula C42H51N9O5S3 and a molecular weight of 858.13 g/mol. Its IUPAC name is bis(methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane);methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-pyridin-2-ylimino-λ6-sulfane.

Molecular Properties

• Compound Name: bis(methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane);methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-pyridin-2-ylimino-λ6-sulfane
• PubChem CID: 158514006
• Molecular Formula: C42H51N9O5S3
• Molecular Weight: 858.13 g/mol
• Exact Mass: 857.32
• IUPAC Name: bis(methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane);methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-pyridin-2-ylimino-λ6-sulfane
• SMILES: Cc1ccc(C(C)S(C)(=O)=Nc2cccc[n+]2[O-])cn1.Cc1ccc(C(C)S(C)(=O)=Nc2cccc[n+]2[O-])cn1.Cc1ccc(C(C)S(C)(=O)=Nc2ccccn2)cn1
• InChI: InChI=1S/2C14H17N3O2S.C14H17N3OS/c2*1-11-7-8-13(10-15-11)12(2)20(3,19)16-14-6-4-5-9-17(14)18;1-11-7-8-13(10-16-11)12(2)19(3,18)17-14-6-4-5-9-15-14/h2*4-10,12H,1-3H3;4-10,12H,1-3H3
• InChIKey: HLKFLMAHXFVALP-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 193.73 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.13
LogP ≤ 5	8.30
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-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane);methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-pyridin-2-ylimino-λ6-sulfane?

The IUPAC name of bis(methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane);methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-pyridin-2-ylimino-λ6-sulfane (CID 158514006) is bis(methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane);methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-pyridin-2-ylimino-λ6-sulfane.

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

The canonical SMILES for bis(methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane);methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-pyridin-2-ylimino-λ6-sulfane is Cc1ccc(C(C)S(C)(=O)=Nc2cccc[n+]2[O-])cn1.Cc1ccc(C(C)S(C)(=O)=Nc2cccc[n+]2[O-])cn1.Cc1ccc(C(C)S(C)(=O)=Nc2ccccn2)cn1.

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

The InChIKey is HLKFLMAHXFVALP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H17N3O2S.C14H17N3OS/c2*1-11-7-8-13(10-15-11)12(2)20(3,19)16-14-6-4-5-9-17(14)18;1-11-7-8-13(10-16-11)12(2)19(3,18)17-14-6-4-5-9-15-14/h2*4-10,12H,1-3H3;4-10,12H,1-3H3.

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

bis(methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane);methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-pyridin-2-ylimino-λ6-sulfane has a molecular weight of 858.13 g/mol, XLogP of 8.30, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane);methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-pyridin-2-ylimino-λ6-sulfane is sourced from PubChem (CID 158514006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).