1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide

C22H37IN6 — CID 111994872

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111994872) has the molecular formula C22H37IN6 and a molecular weight of 512.48 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111994872
• Molecular Formula: C22H37IN6
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.21
• IUPAC Name: 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: C=CCN1CCC(N/C(=N/C)NCc2ccnc(N3CCCCCC3)c2)CC1.I
• InChI: InChI=1S/C22H36N6.HI/c1-3-12-27-15-9-20(10-16-27)26-22(23-2)25-18-19-8-11-24-21(17-19)28-13-6-4-5-7-14-28;/h3,8,11,17,20H,1,4-7,9-10,12-16,18H2,2H3,(H2,23,25,26);1H
• InChIKey: NFYXILRNNSFQCW-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	3.40
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide (CID 111994872) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide is C=CCN1CCC(N/C(=N/C)NCc2ccnc(N3CCCCCC3)c2)CC1.I.

What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?

The InChIKey is NFYXILRNNSFQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6.HI/c1-3-12-27-15-9-20(10-16-27)26-22(23-2)25-18-19-8-11-24-21(17-19)28-13-6-4-5-7-14-28;/h3,8,11,17,20H,1,4-7,9-10,12-16,18H2,2H3,(H2,23,25,26);1H.

What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111994872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).