1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C22H35IN6O2 — CID 111644331

About 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111644331) has the molecular formula C22H35IN6O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111644331
• Molecular Formula: C22H35IN6O2
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.19
• IUPAC Name: 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCCCOCC1CCOCC1.I
• InChI: InChI=1S/C22H34N6O2.HI/c1-3-23-22(25-9-4-12-30-17-19-7-13-29-14-8-19)27-16-20-5-6-21(26-15-20)28-11-10-24-18(28)2;/h5-6,10-11,15,19H,3-4,7-9,12-14,16-17H2,1-2H3,(H2,23,25,27);1H
• InChIKey: HJMROPBSGUHAAD-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	3.08
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 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111644331) is 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCCCOCC1CCOCC1.I.

What is the InChIKey of 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is HJMROPBSGUHAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2.HI/c1-3-23-22(25-9-4-12-30-17-19-7-13-29-14-8-19)27-16-20-5-6-21(26-15-20)28-11-10-24-18(28)2;/h5-6,10-11,15,19H,3-4,7-9,12-14,16-17H2,1-2H3,(H2,23,25,27);1H.

What are the key properties of 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 542.47 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111644331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).