1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

C22H43IN6 — CID 111278458

About 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111278458) has the molecular formula C22H43IN6 and a molecular weight of 518.53 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111278458
• Molecular Formula: C22H43IN6
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.26
• IUPAC Name: 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1nc(C)cc1C)NCCCCN1CC(C)CC(C)C1.I
• InChI: InChI=1S/C22H42N6.HI/c1-6-23-22(25-11-9-13-28-21(5)15-20(4)26-28)24-10-7-8-12-27-16-18(2)14-19(3)17-27;/h15,18-19H,6-14,16-17H2,1-5H3,(H2,23,24,25);1H
• InChIKey: CVJPAIXGRVWVIP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (CID 111278458) is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCn1nc(C)cc1C)NCCCCN1CC(C)CC(C)C1.I.

What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?

The InChIKey is CVJPAIXGRVWVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6.HI/c1-6-23-22(25-11-9-13-28-21(5)15-20(4)26-28)24-10-7-8-12-27-16-18(2)14-19(3)17-27;/h15,18-19H,6-14,16-17H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 518.53 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111278458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).