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

C22H37IN6O2 — CID 111403168

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111403168) has the molecular formula C22H37IN6O2 and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111403168
• Molecular Formula: C22H37IN6O2
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.20
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1nnc(C)n1C)NCCCOC(C)c1ccccc1.I
• InChI: InChI=1S/C22H36N6O2.HI/c1-5-29-15-9-13-23-22(25-17-21-27-26-19(3)28(21)4)24-14-10-16-30-18(2)20-11-7-6-8-12-20;/h6-8,11-12,18H,5,9-10,13-17H2,1-4H3,(H2,23,24,25);1H
• InChIKey: YIAJNNLBZXLMHR-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111403168) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(1-phenylethoxy)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-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1nnc(C)n1C)NCCCOC(C)c1ccccc1.I.

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

The InChIKey is YIAJNNLBZXLMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2.HI/c1-5-29-15-9-13-23-22(25-17-21-27-26-19(3)28(21)4)24-14-10-16-30-18(2)20-11-7-6-8-12-20;/h6-8,11-12,18H,5,9-10,13-17H2,1-4H3,(H2,23,24,25);1H.

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 3.37, 13 rotatable bonds, 2 hydrogen bond donors, and 6 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-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111403168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).