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

C23H35N6O2+ — CID 74476865

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

6-cyclohexyl-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 74476865) has the molecular formula C23H35N6O2+ and a molecular weight of 427.57 g/mol. Its IUPAC name is 6-cyclohexyl-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

• Compound Name: 6-cyclohexyl-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
• PubChem CID: 74476865
• Molecular Formula: C23H35N6O2+
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.28
• IUPAC Name: 6-cyclohexyl-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
• SMILES: Cc1c(C)[n+]2c(n1C1CCCCC1)N=C1C2C(=O)N(CCN2CCCCC2)C(=O)N1C
• InChI: InChI=1S/C23H35N6O2/c1-16-17(2)29-19-20(24-22(29)28(16)18-10-6-4-7-11-18)25(3)23(31)27(21(19)30)15-14-26-12-8-5-9-13-26/h18-19H,4-15H2,1-3H3/q+1
• InChIKey: LDXAIBTWUAIYDI-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 65.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-cyclohexyl-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 74476865) is 6-cyclohexyl-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

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

The canonical SMILES for 6-cyclohexyl-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1c(C)[n+]2c(n1C1CCCCC1)N=C1C2C(=O)N(CCN2CCCCC2)C(=O)N1C.

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

The InChIKey is LDXAIBTWUAIYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N6O2/c1-16-17(2)29-19-20(24-22(29)28(16)18-10-6-4-7-11-18)25(3)23(31)27(21(19)30)15-14-26-12-8-5-9-13-26/h18-19H,4-15H2,1-3H3/q+1.

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

6-cyclohexyl-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 427.57 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 74476865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).