N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

C12H26IN3O2S — CID 111740243

IUPACN-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)N1CCC(C)(C)C1.I
InChIInChI=1S/C12H25N3O2S.HI/c1-5-18(16,17)9-7-14-11(13-4)15-8-6-12(2,3)10-15;/h5-10H2,1-4H3,(H,13,14);1H
InChIKeySWWROOANLOKVIW-UHFFFAOYSA-N
MW403.33 g/mol
LogP1.35
Rot. Bonds4

About N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111740243) has the molecular formula C12H26IN3O2S and a molecular weight of 403.33 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111740243
Molecular FormulaC12H26IN3O2S
Molecular Weight403.33 g/mol
Exact Mass403.08
IUPAC NameN-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)N1CCC(C)(C)C1.I
InChIInChI=1S/C12H25N3O2S.HI/c1-5-18(16,17)9-7-14-11(13-4)15-8-6-12(2,3)10-15;/h5-10H2,1-4H3,(H,13,14);1H
InChIKeySWWROOANLOKVIW-UHFFFAOYSA-N
XLogP1.35
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 51.35
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-(2-ethoxyethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738667
N-[2-(4-ethylpiperazin-1-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739767
N-(2-ethylsulfonylethyl)-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210016
tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111738261
N-(3-ethoxypropyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739025
N',3,3-trimethyl-N-(2-piperidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739653
N-(2-ethylbutyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111996230
N',3,3-trimethyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739345
N-(2-ethylbutyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111996231
tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111737996
N',3,3-trimethyl-N-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738685
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739753

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111740243) is N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is CCS(=O)(=O)CCN/C(=N\C)N1CCC(C)(C)C1.I.
What is the InChIKey of N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is SWWROOANLOKVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S.HI/c1-5-18(16,17)9-7-14-11(13-4)15-8-6-12(2,3)10-15;/h5-10H2,1-4H3,(H,13,14);1H.
What are the key properties of N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 403.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111740243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).