7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C29H29ClN5O2+ — CID 74741894

About 7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74741894) has the molecular formula C29H29ClN5O2+ and a molecular weight of 515.04 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
• PubChem CID: 74741894
• Molecular Formula: C29H29ClN5O2+
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.20
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
• SMILES: CN1C(=O)C2C(=NC(CN(Cc3ccccc3)Cc3ccccc3)=[N+]2Cc2ccc(Cl)cc2)N(C)C1=O
• InChI: InChI=1S/C29H29ClN5O2/c1-32-27-26(28(36)33(2)29(32)37)35(19-23-13-15-24(30)16-14-23)25(31-27)20-34(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-16,26H,17-20H2,1-2H3/q+1
• InChIKey: WUTJZIGIQVWEPA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	4.26
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 7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74741894) is 7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(CN(Cc3ccccc3)Cc3ccccc3)=[N+]2Cc2ccc(Cl)cc2)N(C)C1=O.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

The InChIKey is WUTJZIGIQVWEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN5O2/c1-32-27-26(28(36)33(2)29(32)37)35(19-23-13-15-24(30)16-14-23)25(31-27)20-34(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-16,26H,17-20H2,1-2H3/q+1.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 515.04 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74741894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).