2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide

C23H39IN6O — CID 111549561

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111549561) has the molecular formula C23H39IN6O and a molecular weight of 542.51 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
• PubChem CID: 111549561
• Molecular Formula: C23H39IN6O
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.22
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1nnc(C)n1C)NCCCc1ccc(C(C)C)cc1.I
• InChI: InChI=1S/C23H38N6O.HI/c1-6-30-16-8-15-25-23(26-17-22-28-27-19(4)29(22)5)24-14-7-9-20-10-12-21(13-11-20)18(2)3;/h10-13,18H,6-9,14-17H2,1-5H3,(H2,24,25,26);1H
• InChIKey: FWXISJOMBZFAQC-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	3.96
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 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (CID 111549561) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1nnc(C)n1C)NCCCc1ccc(C(C)C)cc1.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?

The InChIKey is FWXISJOMBZFAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O.HI/c1-6-30-16-8-15-25-23(26-17-22-28-27-19(4)29(22)5)24-14-7-9-20-10-12-21(13-11-20)18(2)3;/h10-13,18H,6-9,14-17H2,1-5H3,(H2,24,25,26);1H.

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 3.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111549561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).