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

C20H24ClN6O2+ — CID 73328078

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

6-[3-(4-chloroanilino)propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 73328078) has the molecular formula C20H24ClN6O2+ and a molecular weight of 415.91 g/mol. Its IUPAC name is 6-[3-(4-chloroanilino)propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

• Compound Name: 6-[3-(4-chloroanilino)propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• PubChem CID: 73328078
• Molecular Formula: C20H24ClN6O2+
• Molecular Weight: 415.91 g/mol
• Exact Mass: 415.16
• IUPAC Name: 6-[3-(4-chloroanilino)propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• SMILES: Cc1c(C)[n+](CCCNc2ccc(Cl)cc2)c2n1C1C(=O)N(C)C(=O)N(C)C1=N2
• InChI: InChI=1S/C20H24ClN6O2/c1-12-13(2)27-16-17(24(3)20(29)25(4)18(16)28)23-19(27)26(12)11-5-10-22-15-8-6-14(21)7-9-15/h6-9,16,22H,5,10-11H2,1-4H3/q+1
• InChIKey: MENWIKWXDXZXKJ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 73.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.91
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[3-(4-chloroanilino)propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 73328078) is 6-[3-(4-chloroanilino)propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

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

The canonical SMILES for 6-[3-(4-chloroanilino)propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is Cc1c(C)[n+](CCCNc2ccc(Cl)cc2)c2n1C1C(=O)N(C)C(=O)N(C)C1=N2.

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

The InChIKey is MENWIKWXDXZXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN6O2/c1-12-13(2)27-16-17(24(3)20(29)25(4)18(16)28)23-19(27)26(12)11-5-10-22-15-8-6-14(21)7-9-15/h6-9,16,22H,5,10-11H2,1-4H3/q+1.

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

6-[3-(4-chloroanilino)propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 415.91 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(4-chloroanilino)propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 73328078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).