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

C20H33IN6O — CID 111717929

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

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111717929) has the molecular formula C20H33IN6O and a molecular weight of 500.43 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111717929
• Molecular Formula: C20H33IN6O
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.18
• IUPAC Name: 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCCC(OCC)C(C)C.I
• InChI: InChI=1S/C20H32N6O.HI/c1-5-22-20(24-10-8-18(16(3)4)27-6-2)25-14-17-7-9-23-19(13-17)26-12-11-21-15-26;/h7,9,11-13,15-16,18H,5-6,8,10,14H2,1-4H3,(H2,22,24,25);1H
• InChIKey: BFGKTLGDKMXJHV-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
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 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111717929) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCCC(OCC)C(C)C.I.

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

The InChIKey is BFGKTLGDKMXJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O.HI/c1-5-22-20(24-10-8-18(16(3)4)27-6-2)25-14-17-7-9-23-19(13-17)26-12-11-21-15-26;/h7,9,11-13,15-16,18H,5-6,8,10,14H2,1-4H3,(H2,22,24,25);1H.

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

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111717929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).