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

C19H29N6O3+ — CID 73327731

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

6-(2-hydroxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 73327731) has the molecular formula C19H29N6O3+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-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-hydroxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• PubChem CID: 73327731
• Molecular Formula: C19H29N6O3+
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.23
• IUPAC Name: 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• SMILES: Cc1c(C)[n+](CCO)c2n1C1C(=O)N(CCN3CCCCC3)C(=O)N(C)C1=N2
• InChI: InChI=1S/C19H29N6O3/c1-13-14(2)25-15-16(20-18(25)23(13)11-12-26)21(3)19(28)24(17(15)27)10-9-22-7-5-4-6-8-22/h15,26H,4-12H2,1-3H3/q+1
• InChIKey: UJJGBQYDTYSDTI-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 85.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	1
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-hydroxyethyl)-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-hydroxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 73327731) is 6-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is Cc1c(C)[n+](CCO)c2n1C1C(=O)N(CCN3CCCCC3)C(=O)N(C)C1=N2.

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

The InChIKey is UJJGBQYDTYSDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N6O3/c1-13-14(2)25-15-16(20-18(25)23(13)11-12-26)21(3)19(28)24(17(15)27)10-9-22-7-5-4-6-8-22/h15,26H,4-12H2,1-3H3/q+1.

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

6-(2-hydroxyethyl)-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 389.48 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxyethyl)-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 73327731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).