2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C20H34IN3O2S — CID 111792287

About 2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111792287) has the molecular formula C20H34IN3O2S and a molecular weight of 507.48 g/mol. Its IUPAC name is 2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
• PubChem CID: 111792287
• Molecular Formula: C20H34IN3O2S
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.14
• IUPAC Name: 2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)CCCc1ccccc1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C20H33N3O2S.HI/c1-4-21-19(23-18-12-14-26(24,25)15-18)22-16-20(2,3)13-8-11-17-9-6-5-7-10-17;/h5-7,9-10,18H,4,8,11-16H2,1-3H3,(H2,21,22,23);1H
• InChIKey: ZDJDWZHXNLJVJF-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111792287) is 2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(C)(C)CCCc1ccccc1)NC1CCS(=O)(=O)C1.I.

What is the InChIKey of 2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The InChIKey is ZDJDWZHXNLJVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S.HI/c1-4-21-19(23-18-12-14-26(24,25)15-18)22-16-20(2,3)13-8-11-17-9-6-5-7-10-17;/h5-7,9-10,18H,4,8,11-16H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 507.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111792287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).