4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

C16H24N5O2+ — CID 78370325

About 4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 78370325) has the molecular formula C16H24N5O2+ and a molecular weight of 318.40 g/mol. Its IUPAC name is 4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

• Compound Name: 4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• PubChem CID: 78370325
• Molecular Formula: C16H24N5O2+
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.19
• IUPAC Name: 4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• SMILES: Cc1c(C)[n+](C)c2n1C1C(=O)N(CCC(C)C)C(=O)N(C)C1=N2
• InChI: InChI=1S/C16H24N5O2/c1-9(2)7-8-20-14(22)12-13(19(6)16(20)23)17-15-18(5)10(3)11(4)21(12)15/h9,12H,7-8H2,1-6H3/q+1
• InChIKey: OIAPOPORQGBBBJ-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 61.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.40
LogP ≤ 5	1.45
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 4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The IUPAC name of 4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 78370325) is 4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

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

The canonical SMILES for 4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is Cc1c(C)[n+](C)c2n1C1C(=O)N(CCC(C)C)C(=O)N(C)C1=N2.

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

The InChIKey is OIAPOPORQGBBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O2/c1-9(2)7-8-20-14(22)12-13(19(6)16(20)23)17-15-18(5)10(3)11(4)21(12)15/h9,12H,7-8H2,1-6H3/q+1.

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

4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 318.40 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 78370325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).