1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide

C22H29IN6 — CID 111621985

About 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide

1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111621985) has the molecular formula C22H29IN6 and a molecular weight of 504.42 g/mol. Its IUPAC name is 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
• PubChem CID: 111621985
• Molecular Formula: C22H29IN6
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.15
• IUPAC Name: 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCC(C)c1ccc(C)cc1.I
• InChI: InChI=1S/C22H28N6.HI/c1-4-24-22(26-14-18(3)20-7-5-17(2)6-8-20)27-15-19-9-10-25-21(13-19)28-12-11-23-16-28;/h5-13,16,18H,4,14-15H2,1-3H3,(H2,24,26,27);1H
• InChIKey: XSSHMOUNUKJZHZ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide (CID 111621985) is 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCC(C)c1ccc(C)cc1.I.

What is the InChIKey of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?

The InChIKey is XSSHMOUNUKJZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6.HI/c1-4-24-22(26-14-18(3)20-7-5-17(2)6-8-20)27-15-19-9-10-25-21(13-19)28-12-11-23-16-28;/h5-13,16,18H,4,14-15H2,1-3H3,(H2,24,26,27);1H.

What are the key properties of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?

1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111621985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).