2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C21H32IN5S — CID 111894124

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111894124) has the molecular formula C21H32IN5S and a molecular weight of 513.49 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111894124
• Molecular Formula: C21H32IN5S
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1sccc1C.I
• InChI: InChI=1S/C21H31N5S.HI/c1-3-22-21(25-16-19-17(2)10-13-27-19)24-15-18-8-9-20(23-14-18)26-11-6-4-5-7-12-26;/h8-10,13-14H,3-7,11-12,15-16H2,1-2H3,(H2,22,24,25);1H
• InChIKey: WGKPMDBBXSQIRS-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	4.71
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 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111894124) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1sccc1C.I.

What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is WGKPMDBBXSQIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S.HI/c1-3-22-21(25-16-19-17(2)10-13-27-19)24-15-18-8-9-20(23-14-18)26-11-6-4-5-7-12-26;/h8-10,13-14H,3-7,11-12,15-16H2,1-2H3,(H2,22,24,25);1H.

What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 513.49 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111894124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).