7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium

C26H25N4S+ — CID 160605539

About 7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium

7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium (PubChem CID 160605539) has the molecular formula C26H25N4S+ and a molecular weight of 429.61 g/mol. Its IUPAC name is 7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium.

Molecular Properties

• Compound Name: 7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium
• PubChem CID: 160605539
• Molecular Formula: C26H25N4S+
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.20
• IUPAC Name: 7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium
• SMILES: [2H]C([2H])([2H])c1cc2c(c(-c3c4scc(C([2H])(C)C)c4nc[n+]3C)c1C)Cc1nc3ccccc3n1-2
• InChI: InChI=1S/C26H25N4S/c1-14(2)18-12-31-26-24(18)27-13-29(5)25(26)23-16(4)15(3)10-21-17(23)11-22-28-19-8-6-7-9-20(19)30(21)22/h6-10,12-14H,11H2,1-5H3/q+1/i3D3,14D
• InChIKey: RMCLCZROUKNDGY-AFUAERCCSA-N
• XLogP: 5.77
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	5.77
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 7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium?

The IUPAC name of 7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium (CID 160605539) is 7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium.

What is the SMILES notation for 7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium?

The canonical SMILES for 7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium is [2H]C([2H])([2H])c1cc2c(c(-c3c4scc(C([2H])(C)C)c4nc[n+]3C)c1C)Cc1nc3ccccc3n1-2.

What is the InChIKey of 7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium?

The InChIKey is RMCLCZROUKNDGY-AFUAERCCSA-N. The full InChI is InChI=1S/C26H25N4S/c1-14(2)18-12-31-26-24(18)27-13-29(5)25(26)23-16(4)15(3)10-21-17(23)11-22-28-19-8-6-7-9-20(19)30(21)22/h6-10,12-14H,11H2,1-5H3/q+1/i3D3,14D.

What are the key properties of 7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium?

7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium has a molecular weight of 429.61 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 160605539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).