2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole

C79H109N21+4 — CID 159407087

About 2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole

2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole (PubChem CID 159407087) has the molecular formula C79H109N21+4 and a molecular weight of 1367.98 g/mol. Its IUPAC name is 2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole.

Molecular Properties

• Compound Name: 2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole
• PubChem CID: 159407087
• Molecular Formula: C79H109N21+4
• Molecular Weight: 1367.98 g/mol
• Exact Mass: 1367.01
• IUPAC Name: 2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole
• SMILES: C[C@@H]1N(C)c2cccnc2N1c1cccc(N2C=CN(C)[C@@H]2C)[n+]1C.[2H]C([2H])([2H])N1C=CN(c2cccc(N3C=CN(C)[C@H]3C)[n+]2C)[C@H]1C.[2H]C([2H])([2H])N1c2ccccc2N(c2cccc(N3c4ccccc4N(C)[C@H]3C)[n+]2C)[C@H]1C.[2H]CC([2H])(C)N1C=CN(c2cccc(N3C=CN(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@H]3C)[n+]2C)[C@@H]1C
• InChI: InChI=1S/C24H28N5.C20H32N5.C19H25N6.C16H24N5/c1-17-25(3)19-11-6-8-13-21(19)28(17)23-15-10-16-24(27(23)5)29-18(2)26(4)20-12-7-9-14-22(20)29;1-15(2)22-11-13-24(17(22)5)19-9-8-10-20(21(19)7)25-14-12-23(16(3)4)18(25)6;1-14-21(3)12-13-24(14)17-9-6-10-18(23(17)5)25-15(2)22(4)16-8-7-11-20-19(16)25;1-13-17(3)9-11-20(13)15-7-6-8-16(19(15)5)21-12-10-18(4)14(21)2/h6-18H,1-5H3;8-18H,1-7H3;6-15H,1-5H3;6-14H,1-5H3/q4*+1/t2*17-,18+;14-,15+;13-,14+/m..0./s1/i3D3;1D,3D3,4D3,15D,16D;;3D3/tm;15?,17-,18+;;m/m01.0/s1
• InChIKey: SHBKBYIGTLZVTI-KJHPNOOSSA-N
• XLogP: 11.64
• TPSA: 80.25 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.98
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole?

The IUPAC name of 2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole (CID 159407087) is 2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole.

What is the SMILES notation for 2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole?

The canonical SMILES for 2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole is C[C@@H]1N(C)c2cccnc2N1c1cccc(N2C=CN(C)[C@@H]2C)[n+]1C.[2H]C([2H])([2H])N1C=CN(c2cccc(N3C=CN(C)[C@H]3C)[n+]2C)[C@H]1C.[2H]C([2H])([2H])N1c2ccccc2N(c2cccc(N3c4ccccc4N(C)[C@H]3C)[n+]2C)[C@H]1C.[2H]CC([2H])(C)N1C=CN(c2cccc(N3C=CN(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@H]3C)[n+]2C)[C@@H]1C.

What is the InChIKey of 2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole?

The InChIKey is SHBKBYIGTLZVTI-KJHPNOOSSA-N. The full InChI is InChI=1S/C24H28N5.C20H32N5.C19H25N6.C16H24N5/c1-17-25(3)19-11-6-8-13-21(19)28(17)23-15-10-16-24(27(23)5)29-18(2)26(4)20-12-7-9-14-22(20)29;1-15(2)22-11-13-24(17(22)5)19-9-8-10-20(21(19)7)25-14-12-23(16(3)4)18(25)6;1-14-21(3)12-13-24(14)17-9-6-10-18(23(17)5)25-15(2)22(4)16-8-7-11-20-19(16)25;1-13-17(3)9-11-20(13)15-7-6-8-16(19(15)5)21-12-10-18(4)14(21)2/h6-18H,1-5H3;8-18H,1-7H3;6-15H,1-5H3;6-14H,1-5H3/q4*+1/t2*17-,18+;14-,15+;13-,14+/m..0./s1/i3D3;1D,3D3,4D3,15D,16D;;3D3/tm;15?,17-,18+;;m/m01.0/s1.

What are the key properties of 2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole?

2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole has a molecular weight of 1367.98 g/mol, XLogP of 11.64, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole is sourced from PubChem (CID 159407087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).