7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione

C29H40ClN4O6+ — CID 144707218

About 7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione

7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione (PubChem CID 144707218) has the molecular formula C29H40ClN4O6+ and a molecular weight of 576.11 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione
• PubChem CID: 144707218
• Molecular Formula: C29H40ClN4O6+
• Molecular Weight: 576.11 g/mol
• Exact Mass: 575.26
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione
• SMILES: Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1[nH]c(OCCOC1CCCCC1)[n+]2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C29H39ClN4O6/c1-32-26-25(27(35)33(29(32)36)15-7-17-39-24-10-5-6-16-38-24)34(20-21-11-13-22(30)14-12-21)28(31-26)40-19-18-37-23-8-3-2-4-9-23/h11-14,23-24H,2-10,15-20H2,1H3/p+1
• InChIKey: QXGJOIHSRRYEGX-UHFFFAOYSA-O
• XLogP: 3.68
• TPSA: 100.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.11
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione (CID 144707218) is 7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1[nH]c(OCCOC1CCCCC1)[n+]2Cc1ccc(Cl)cc1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione?

The InChIKey is QXGJOIHSRRYEGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H39ClN4O6/c1-32-26-25(27(35)33(29(32)36)15-7-17-39-24-10-5-6-16-38-24)34(20-21-11-13-22(30)14-12-21)28(31-26)40-19-18-37-23-8-3-2-4-9-23/h11-14,23-24H,2-10,15-20H2,1H3/p+1.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione?

7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione has a molecular weight of 576.11 g/mol, XLogP of 3.68, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione is sourced from PubChem (CID 144707218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).