1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene

C69H77N11O4S2+2 — CID 157258149

About 1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene

1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene (PubChem CID 157258149) has the molecular formula C69H77N11O4S2+2 and a molecular weight of 1188.58 g/mol. Its IUPAC name is 1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene.

Molecular Properties

• Compound Name: 1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene
• PubChem CID: 157258149
• Molecular Formula: C69H77N11O4S2+2
• Molecular Weight: 1188.58 g/mol
• Exact Mass: 1187.56
• IUPAC Name: 1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene
• SMILES: Cc1cc[n+](O)cc1.Cc1ccc2nc[nH]c2c1.Cc1ccc2ncoc2c1.Cc1ccc2ncsc2c1.Cc1ccc[n+](O)c1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1cnccn1
• InChI: InChI=1S/C8H8N2.C8H7NO.C8H7NS.2C6H8NO.3C6H7N.C5H6N2.C5H6O.C5H6S/c3*1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;2*1-5-3-2-4-6-5/h2-5H,1H3,(H,9,10);2*2-5H,1H3;2*2-5,8H,1H3;3*2-5H,1H3;2-4H,1H3;2*2-4H,1H3/q;;;2*+1
• InChIKey: DQCUMHPZJWDMMS-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 193.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.58
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene?

The IUPAC name of 1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene (CID 157258149) is 1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene.

What is the SMILES notation for 1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene?

The canonical SMILES for 1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene is Cc1cc[n+](O)cc1.Cc1ccc2nc[nH]c2c1.Cc1ccc2ncoc2c1.Cc1ccc2ncsc2c1.Cc1ccc[n+](O)c1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1cnccn1.

What is the InChIKey of 1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene?

The InChIKey is DQCUMHPZJWDMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2.C8H7NO.C8H7NS.2C6H8NO.3C6H7N.C5H6N2.C5H6O.C5H6S/c3*1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;2*1-5-3-2-4-6-5/h2-5H,1H3,(H,9,10);2*2-5H,1H3;2*2-5,8H,1H3;3*2-5H,1H3;2-4H,1H3;2*2-4H,1H3/q;;;2*+1;;;;;;.

What are the key properties of 1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene?

1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene has a molecular weight of 1188.58 g/mol, XLogP of 16.25, 0 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxazole;2-methylfuran;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene is sourced from PubChem (CID 157258149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).