2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium

C20H32N5+ — CID 159407092

About 2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium

2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium (PubChem CID 159407092) has the molecular formula C20H32N5+ and a molecular weight of 353.58 g/mol. Its IUPAC name is 2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium
• PubChem CID: 159407092
• Molecular Formula: C20H32N5+
• Molecular Weight: 353.58 g/mol
• Exact Mass: 353.33
• IUPAC Name: 2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium
• SMILES: [2H]C([2H])([2H])C([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/C20H32N5/c1-15(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/h8-18H,1-7H3/q+1/t17-,18+/i1D3,2D3,3D3,15D,16D/t16?,17-,18+/m0/s1
• InChIKey: VGNLAPOAFRCETN-LYGYTBSDSA-N
• XLogP: 3.21
• TPSA: 16.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.58
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium?

The IUPAC name of 2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium (CID 159407092) is 2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium.

What is the SMILES notation for 2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium?

The canonical SMILES for 2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium is [2H]C([2H])([2H])C([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-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium?

The InChIKey is VGNLAPOAFRCETN-LYGYTBSDSA-N. The full InChI is InChI=1S/C20H32N5/c1-15(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/h8-18H,1-7H3/q+1/t17-,18+/i1D3,2D3,3D3,15D,16D/t16?,17-,18+/m0/s1.

What are the key properties of 2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium?

2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium has a molecular weight of 353.58 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium is sourced from PubChem (CID 159407092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).