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

C27H31N6O3+ — CID 73281235

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

4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 73281235) has the molecular formula C27H31N6O3+ and a molecular weight of 487.58 g/mol. Its IUPAC name is 4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

• Compound Name: 4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• PubChem CID: 73281235
• Molecular Formula: C27H31N6O3+
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.25
• IUPAC Name: 4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• SMILES: Cc1c(C)[n+](CCN2CCOCC2)c2n1C1C(=O)N(Cc3cccc4ccccc34)C(=O)N(C)C1=N2
• InChI: InChI=1S/C27H31N6O3/c1-18-19(2)33-23-24(28-26(33)31(18)12-11-30-13-15-36-16-14-30)29(3)27(35)32(25(23)34)17-21-9-6-8-20-7-4-5-10-22(20)21/h4-10,23H,11-17H2,1-3H3/q+1
• InChIKey: ZGRBPZBEQBBRMQ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 74.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
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 4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The IUPAC name of 4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 73281235) is 4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

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

The canonical SMILES for 4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is Cc1c(C)[n+](CCN2CCOCC2)c2n1C1C(=O)N(Cc3cccc4ccccc34)C(=O)N(C)C1=N2.

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

The InChIKey is ZGRBPZBEQBBRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N6O3/c1-18-19(2)33-23-24(28-26(33)31(18)12-11-30-13-15-36-16-14-30)29(3)27(35)32(25(23)34)17-21-9-6-8-20-7-4-5-10-22(20)21/h4-10,23H,11-17H2,1-3H3/q+1.

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

4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 487.58 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 73281235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).