6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

C16H24N5O2+ — CID 73281441

About 6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 73281441) has the molecular formula C16H24N5O2+ and a molecular weight of 318.40 g/mol. Its IUPAC name is 6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

• Compound Name: 6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• PubChem CID: 73281441
• Molecular Formula: C16H24N5O2+
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.19
• IUPAC Name: 6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• SMILES: CCCC[n+]1c(C)c(C)n2c1N=C1C2C(=O)N(CC)C(=O)N1C
• InChI: InChI=1S/C16H24N5O2/c1-6-8-9-20-10(3)11(4)21-12-13(17-15(20)21)18(5)16(23)19(7-2)14(12)22/h12H,6-9H2,1-5H3/q+1
• InChIKey: BTJIYAIFJZTPCS-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 61.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.40
LogP ≤ 5	1.69
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 6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The IUPAC name of 6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 73281441) is 6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

What is the SMILES notation for 6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

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

What is the InChIKey of 6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The InChIKey is BTJIYAIFJZTPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O2/c1-6-8-9-20-10(3)11(4)21-12-13(17-15(20)21)18(5)16(23)19(7-2)14(12)22/h12H,6-9H2,1-5H3/q+1.

What are the key properties of 6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 318.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 73281441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).