1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C18H35IN6O2S — CID 111279802

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111279802) has the molecular formula C18H35IN6O2S and a molecular weight of 526.49 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111279802
• Molecular Formula: C18H35IN6O2S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.16
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCCn1nc(C)cc1C.I
• InChI: InChI=1S/C18H34N6O2S.HI/c1-5-19-18(20-9-6-10-24-16(3)13-15(2)22-24)21-14-17-7-11-23(12-8-17)27(4,25)26;/h13,17H,5-12,14H2,1-4H3,(H2,19,20,21);1H
• InChIKey: OAMRMTJBNAVJIW-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 91.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111279802) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCCn1nc(C)cc1C.I.

What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is OAMRMTJBNAVJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O2S.HI/c1-5-19-18(20-9-6-10-24-16(3)13-15(2)22-24)21-14-17-7-11-23(12-8-17)27(4,25)26;/h13,17H,5-12,14H2,1-4H3,(H2,19,20,21);1H.

What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111279802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).