1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C22H28ClN8O2+ — CID 167999555

About 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167999555) has the molecular formula C22H28ClN8O2+ and a molecular weight of 471.97 g/mol. Its IUPAC name is 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

• Compound Name: 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
• PubChem CID: 167999555
• Molecular Formula: C22H28ClN8O2+
• Molecular Weight: 471.97 g/mol
• Exact Mass: 471.20
• IUPAC Name: 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
• SMILES: CC1=NN(CCN2CCN(c3cccc(Cl)c3)CC2)C2=[N+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2
• InChI: InChI=1S/C22H28ClN8O2/c1-15-14-30-18-19(26(2)22(33)27(3)20(18)32)24-21(30)31(25-15)12-9-28-7-10-29(11-8-28)17-6-4-5-16(23)13-17/h4-6,13,18H,7-12,14H2,1-3H3/q+1
• InChIKey: XRJZFGUXBJQDIS-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.97
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?

The IUPAC name of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 167999555) is 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

What is the SMILES notation for 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?

The canonical SMILES for 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NN(CCN2CCN(c3cccc(Cl)c3)CC2)C2=[N+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2.

What is the InChIKey of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?

The InChIKey is XRJZFGUXBJQDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN8O2/c1-15-14-30-18-19(26(2)22(33)27(3)20(18)32)24-21(30)31(25-15)12-9-28-7-10-29(11-8-28)17-6-4-5-16(23)13-17/h4-6,13,18H,7-12,14H2,1-3H3/q+1.

What are the key properties of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?

1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 471.97 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167999555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).