2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium

C70H92N17O+9 — CID 162014776

IUPAC2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium
SMILESCC(C)[n+]1ccc(-c2cccc(-n3ccc[n+]3C)[n+]2C)n1C.Cc1cc(-c2cccc(-c3cc[n+](C(C)C)n3C)[n+]2C)n(C)n1.Cc1ccccc1-c1cccc(-c2occ[n+]2C)[n+]1C.Cc1ncc(-c2cccc(-c3cc[n+](C(C)C)n3C)[n+]2C)n1C
InChIInChI=1S/2C18H25N5.C17H24N5.C17H18N2O/c1-13(2)23-11-10-17(22(23)6)15-8-7-9-16(21(15)5)18-12-19-14(3)20(18)4;1-13(2)23-11-10-17(22(23)6)15-8-7-9-16(20(15)4)18-12-14(3)19-21(18)5;1-14(2)21-13-10-16(20(21)5)15-8-6-9-17(19(15)4)22-12-7-11-18(22)3;1-13-7-4-5-8-14(13)15-9-6-10-16(19(15)3)17-18(2)11-12-20-17/h2*7-13H,1-6H3;6-14H,1-5H3;4-12H,1-3H3/q2*+2;+3;+2
InChIKeyHSVYUOCISRQAEC-UHFFFAOYSA-N
MW1187.62 g/mol
LogP7.76
Rot. Bonds11

About 2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium

2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium (PubChem CID 162014776) has the molecular formula C70H92N17O+9 and a molecular weight of 1187.62 g/mol. Its IUPAC name is 2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium.

Molecular Properties

Compound Name2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium
PubChem CID162014776
Molecular FormulaC70H92N17O+9
Molecular Weight1187.62 g/mol
Exact Mass1186.76
IUPAC Name2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium
SMILESCC(C)[n+]1ccc(-c2cccc(-n3ccc[n+]3C)[n+]2C)n1C.Cc1cc(-c2cccc(-c3cc[n+](C(C)C)n3C)[n+]2C)n(C)n1.Cc1ccccc1-c1cccc(-c2occ[n+]2C)[n+]1C.Cc1ncc(-c2cccc(-c3cc[n+](C(C)C)n3C)[n+]2C)n1C
InChIInChI=1S/2C18H25N5.C17H24N5.C17H18N2O/c1-13(2)23-11-10-17(22(23)6)15-8-7-9-16(21(15)5)18-12-19-14(3)20(18)4;1-13(2)23-11-10-17(22(23)6)15-8-7-9-16(20(15)4)18-12-14(3)19-21(18)5;1-14(2)21-13-10-16(20(21)5)15-8-6-9-17(19(15)4)22-12-7-11-18(22)3;1-13-7-4-5-8-14(13)15-9-6-10-16(19(15)3)17-18(2)11-12-20-17/h2*7-13H,1-6H3;6-14H,1-5H3;4-12H,1-3H3/q2*+2;+3;+2
InChIKeyHSVYUOCISRQAEC-UHFFFAOYSA-N
XLogP7.76
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.62
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium?
The IUPAC name of 2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium (CID 162014776) is 2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium.
What is the SMILES notation for 2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium?
The canonical SMILES for 2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium is CC(C)[n+]1ccc(-c2cccc(-n3ccc[n+]3C)[n+]2C)n1C.Cc1cc(-c2cccc(-c3cc[n+](C(C)C)n3C)[n+]2C)n(C)n1.Cc1ccccc1-c1cccc(-c2occ[n+]2C)[n+]1C.Cc1ncc(-c2cccc(-c3cc[n+](C(C)C)n3C)[n+]2C)n1C.
What is the InChIKey of 2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium?
The InChIKey is HSVYUOCISRQAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H25N5.C17H24N5.C17H18N2O/c1-13(2)23-11-10-17(22(23)6)15-8-7-9-16(21(15)5)18-12-19-14(3)20(18)4;1-13(2)23-11-10-17(22(23)6)15-8-7-9-16(20(15)4)18-12-14(3)19-21(18)5;1-14(2)21-13-10-16(20(21)5)15-8-6-9-17(19(15)4)22-12-7-11-18(22)3;1-13-7-4-5-8-14(13)15-9-6-10-16(19(15)3)17-18(2)11-12-20-17/h2*7-13H,1-6H3;6-14H,1-5H3;4-12H,1-3H3/q2*+2;+3;+2.
What are the key properties of 2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium?
2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium has a molecular weight of 1187.62 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylimidazol-4-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;2-(2,5-dimethylpyrazol-3-yl)-1-methyl-6-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)pyridin-1-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-oxazol-3-ium;1-methyl-2-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium is sourced from PubChem (CID 162014776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).