5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium

C33H54N4O3S — CID 24969144

About 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium

5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium (PubChem CID 24969144) has the molecular formula C33H54N4O3S and a molecular weight of 586.89 g/mol. Its IUPAC name is 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium.

Molecular Properties

• Compound Name: 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium
• PubChem CID: 24969144
• Molecular Formula: C33H54N4O3S
• Molecular Weight: 586.89 g/mol
• Exact Mass: 586.39
• IUPAC Name: 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.COc1ccc2[n-]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2c1
• InChI: InChI=1S/C17H18N3O3S.C16H36N/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-8H,9H2,1-4H3;5-16H2,1-4H3/q-1;+1/t24-;/m0./s1
• InChIKey: HNYQBFOSHTYAAH-JIDHJSLPSA-N
• XLogP: 7.53
• TPSA: 75.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.89
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium?

The IUPAC name of 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium (CID 24969144) is 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium.

What is the SMILES notation for 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium?

The canonical SMILES for 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.COc1ccc2[n-]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2c1.

What is the InChIKey of 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium?

The InChIKey is HNYQBFOSHTYAAH-JIDHJSLPSA-N. The full InChI is InChI=1S/C17H18N3O3S.C16H36N/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-8H,9H2,1-4H3;5-16H2,1-4H3/q-1;+1/t24-;/m0./s1.

What are the key properties of 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium?

5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium has a molecular weight of 586.89 g/mol, XLogP of 7.53, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;tetrabutylazanium is sourced from PubChem (CID 24969144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).