N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C24H32IN7 — CID 110959876

About N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110959876) has the molecular formula C24H32IN7 and a molecular weight of 545.47 g/mol. Its IUPAC name is N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110959876
• Molecular Formula: C24H32IN7
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.18
• IUPAC Name: N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: Cc1nnc(CN/C(=N\Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)n1C.I
• InChI: InChI=1S/C24H31N7.HI/c1-20-27-28-23(29(20)2)18-26-24(25-17-21-9-5-3-6-10-21)31-15-13-30(14-16-31)19-22-11-7-4-8-12-22;/h3-12H,13-19H2,1-2H3,(H,25,26);1H
• InChIKey: GUQCIOKKCYSUJQ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 110959876) is N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is Cc1nnc(CN/C(=N\Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)n1C.I.

What is the InChIKey of N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is GUQCIOKKCYSUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7.HI/c1-20-27-28-23(29(20)2)18-26-24(25-17-21-9-5-3-6-10-21)31-15-13-30(14-16-31)19-22-11-7-4-8-12-22;/h3-12H,13-19H2,1-2H3,(H,25,26);1H.

What are the key properties of N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110959876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).