N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

C21H34IN3O2S — CID 111745077

About N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (PubChem CID 111745077) has the molecular formula C21H34IN3O2S and a molecular weight of 519.49 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
• PubChem CID: 111745077
• Molecular Formula: C21H34IN3O2S
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.14
• IUPAC Name: N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)N1CCC2(CCCCC2)C1.I
• InChI: InChI=1S/C21H33N3O2S.HI/c1-22-20(24-15-13-21(18-24)11-6-3-7-12-21)23-14-8-16-27(25,26)17-19-9-4-2-5-10-19;/h2,4-5,9-10H,3,6-8,11-18H2,1H3,(H,22,23);1H
• InChIKey: PXPPKJDMBDKMCG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?

The IUPAC name of N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (CID 111745077) is N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.

What is the SMILES notation for N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?

The canonical SMILES for N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)N1CCC2(CCCCC2)C1.I.

What is the InChIKey of N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?

The InChIKey is PXPPKJDMBDKMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S.HI/c1-22-20(24-15-13-21(18-24)11-6-3-7-12-21)23-14-8-16-27(25,26)17-19-9-4-2-5-10-19;/h2,4-5,9-10H,3,6-8,11-18H2,1H3,(H,22,23);1H.

What are the key properties of N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?

N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide has a molecular weight of 519.49 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111745077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).