1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide

C23H37IN6O — CID 111620327

About 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111620327) has the molecular formula C23H37IN6O and a molecular weight of 540.49 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111620327
• Molecular Formula: C23H37IN6O
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.21
• IUPAC Name: 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCCCN/C(=N\Cc1nnc(C)n1C)NCC1CCCOC1c1ccc(C)cc1.I
• InChI: InChI=1S/C23H36N6O.HI/c1-5-6-13-24-23(26-16-21-28-27-18(3)29(21)4)25-15-20-8-7-14-30-22(20)19-11-9-17(2)10-12-19;/h9-12,20,22H,5-8,13-16H2,1-4H3,(H2,24,25,26);1H
• InChIKey: LWZHCSVVGAYPHH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (CID 111620327) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)NCC1CCCOC1c1ccc(C)cc1.I.

What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is LWZHCSVVGAYPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O.HI/c1-5-6-13-24-23(26-16-21-28-27-18(3)29(21)4)25-15-20-8-7-14-30-22(20)19-11-9-17(2)10-12-19;/h9-12,20,22H,5-8,13-16H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).