2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene

C₇₅H₈₇F₂N₂₀O₃+ — CID 159566807

About 2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene

2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene (PubChem CID 159566807) has the molecular formula C₇₅H₈₇F₂N₂₀O₃+ and a molecular weight of 1354.65 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene.

Molecular Properties

• Compound Name: 2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene
• PubChem CID: 159566807
• Molecular Formula: C₇₅H₈₇F₂N₂₀O₃+
• Molecular Weight: 1354.65 g/mol
• Exact Mass: 1353.72
• IUPAC Name: 2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene
• SMILES: C=C1Nc2cncc(C)c2N1.Cc1cc2c(cn1)cnn2C.Cc1cccc2c1OC(F)(F)O2.Cc1cccc[n+]1O.Cc1ccccc1C.Cc1ccn2c(C)cnc2n1.Cc1cnc(C)c(C)n1.Cc1cnn2c(C)cnc2n1.Cc1ncc(C)c(C)n1.Cn1ncc2ccccc21
• InChI: InChI=1S/C8H6F2O2.3C8H9N3.C8H8N2.C8H10.C7H8N4.2C7H10N2.C6H8NO/c1-5-3-2-4-6-7(5)12-8(9,10)11-6;1-6-3-8-7(4-9-6)5-10-11(8)2;1-5-3-9-4-7-8(5)11-6(2)10-7;1-6-3-4-11-7(2)5-9-8(11)10-6;1-10-8-5-3-2-4-7(8)6-9-10;1-7-5-3-4-6-8(7)2;1-5-3-9-11-6(2)4-8-7(11)10-5;1-5-4-8-6(2)7(3)9-5;1-5-4-8-7(3)9-6(5)2;1-6-4-2-3-5-7(6)8/h2-4H,1H3;3-5H,1-2H3;3-4,10-11H,2H2,1H3;3-5H,1-2H3;2-6H,1H3;3-6H,1-2H3;3-4H,1-2H3;2*4H,1-3H3;2-5,8H,1H3/q;;;;;;;;;+1
• InChIKey: MHHNGPMXOQGKCN-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 252.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.65
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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 2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene?

The IUPAC name of 2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene (CID 159566807) is 2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene.

What is the SMILES notation for 2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene?

The canonical SMILES for 2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene is C=C1Nc2cncc(C)c2N1.Cc1cc2c(cn1)cnn2C.Cc1cccc2c1OC(F)(F)O2.Cc1cccc[n+]1O.Cc1ccccc1C.Cc1ccn2c(C)cnc2n1.Cc1cnc(C)c(C)n1.Cc1cnn2c(C)cnc2n1.Cc1ncc(C)c(C)n1.Cn1ncc2ccccc21.

What is the InChIKey of 2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene?

The InChIKey is MHHNGPMXOQGKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O2.3C8H9N3.C8H8N2.C8H10.C7H8N4.2C7H10N2.C6H8NO/c1-5-3-2-4-6-7(5)12-8(9,10)11-6;1-6-3-8-7(4-9-6)5-10-11(8)2;1-5-3-9-4-7-8(5)11-6(2)10-7;1-6-3-4-11-7(2)5-9-8(11)10-6;1-10-8-5-3-2-4-7(8)6-9-10;1-7-5-3-4-6-8(7)2;1-5-3-9-11-6(2)4-8-7(11)10-5;1-5-4-8-6(2)7(3)9-5;1-5-4-8-7(3)9-6(5)2;1-6-4-2-3-5-7(6)8/h2-4H,1H3;3-5H,1-2H3;3-4,10-11H,2H2,1H3;3-5H,1-2H3;2-6H,1H3;3-6H,1-2H3;3-4H,1-2H3;2*4H,1-3H3;2-5,8H,1H3/q;;;;;;;;;+1.

What are the key properties of 2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene?

2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene has a molecular weight of 1354.65 g/mol, XLogP of 14.58, 0 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene is sourced from PubChem (CID 159566807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159566807 — identifiers, structure, computed properties (public domain)

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