6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

C25H26N5O6S2- — CID 158438190

About 6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (PubChem CID 158438190) has the molecular formula C25H26N5O6S2- and a molecular weight of 556.65 g/mol. Its IUPAC name is 6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
• PubChem CID: 158438190
• Molecular Formula: C25H26N5O6S2-
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.13
• IUPAC Name: 6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
• SMILES: COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.COc1ccc2nc(S(=O)[O-])[nH]c2c1
• InChI: InChI=1S/C17H19N3O3S.C8H8N2O3S/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;1-13-5-2-3-6-7(4-5)10-8(9-6)14(11)12/h5-8H,9H2,1-4H3,(H,19,20);2-4H,1H3,(H,9,10)(H,11,12)/p-1
• InChIKey: HCMIQNPIYWLBMH-UHFFFAOYSA-M
• XLogP: 3.71
• TPSA: 155.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?

The IUPAC name of 6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (CID 158438190) is 6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

What is the SMILES notation for 6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?

The canonical SMILES for 6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.COc1ccc2nc(S(=O)[O-])[nH]c2c1.

What is the InChIKey of 6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?

The InChIKey is HCMIQNPIYWLBMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N3O3S.C8H8N2O3S/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;1-13-5-2-3-6-7(4-5)10-8(9-6)14(11)12/h5-8H,9H2,1-4H3,(H,19,20);2-4H,1H3,(H,9,10)(H,11,12)/p-1.

What are the key properties of 6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?

6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole has a molecular weight of 556.65 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 158438190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).