6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

C20H31N6O3+ — CID 74688018

About 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 74688018) has the molecular formula C20H31N6O3+ and a molecular weight of 403.51 g/mol. Its IUPAC name is 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

• Compound Name: 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• PubChem CID: 74688018
• Molecular Formula: C20H31N6O3+
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.25
• IUPAC Name: 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• SMILES: COCC[n+]1c(C)c(C)n2c1N=C1C2C(=O)N(CCN2CCCCC2)C(=O)N1C
• InChI: InChI=1S/C20H31N6O3/c1-14-15(2)26-16-17(21-19(26)24(14)12-13-29-4)22(3)20(28)25(18(16)27)11-10-23-8-6-5-7-9-23/h16H,5-13H2,1-4H3/q+1
• InChIKey: CNMDJWXOCNHOSV-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 74.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The IUPAC name of 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 74688018) is 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

What is the SMILES notation for 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The canonical SMILES for 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is COCC[n+]1c(C)c(C)n2c1N=C1C2C(=O)N(CCN2CCCCC2)C(=O)N1C.

What is the InChIKey of 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The InChIKey is CNMDJWXOCNHOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N6O3/c1-14-15(2)26-16-17(21-19(26)24(14)12-13-29-4)22(3)20(28)25(18(16)27)11-10-23-8-6-5-7-9-23/h16H,5-13H2,1-4H3/q+1.

What are the key properties of 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 403.51 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 74688018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).