N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

C16H32IN3O2S — CID 111744491

IUPACN-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)CC)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C16H31N3O2S.HI/c1-3-17-15(18-11-13-22(20,21)4-2)19-12-10-16(14-19)8-6-5-7-9-16;/h3-14H2,1-2H3,(H,17,18);1H
InChIKeyPLVQJOHOSVQGLD-UHFFFAOYSA-N
MW457.42 g/mol
LogP2.66
Rot. Bonds5

About N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (PubChem CID 111744491) has the molecular formula C16H32IN3O2S and a molecular weight of 457.42 g/mol. Its IUPAC name is N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
PubChem CID111744491
Molecular FormulaC16H32IN3O2S
Molecular Weight457.42 g/mol
Exact Mass457.13
IUPAC NameN-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)CC)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C16H31N3O2S.HI/c1-3-17-15(18-11-13-22(20,21)4-2)19-12-10-16(14-19)8-6-5-7-9-16;/h3-14H2,1-2H3,(H,17,18);1H
InChIKeyPLVQJOHOSVQGLD-UHFFFAOYSA-N
XLogP2.66
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733871
N-ethyl-N'-(2-sulfamoylethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733686
N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732442
N,N'-diethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745157
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745286
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744525
N-ethyl-N'-(2-methoxyethyl)-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745160
methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111733546
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745179
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744296
methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate
CID 111744736
N'-(4-ethoxybutyl)-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733162

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (CID 111744491) is N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is CCN/C(=N\CCS(=O)(=O)CC)N1CCC2(CCCCC2)C1.I.
What is the InChIKey of N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The InChIKey is PLVQJOHOSVQGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2S.HI/c1-3-17-15(18-11-13-22(20,21)4-2)19-12-10-16(14-19)8-6-5-7-9-16;/h3-14H2,1-2H3,(H,17,18);1H.
What are the key properties of N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide has a molecular weight of 457.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111744491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).