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

C13H28IN3O2S — CID 109451850

IUPACN-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C13H27N3O2S.HI/c1-7-19(17,18)9-8-15-11(14-6)16-10-12(2,3)13(16,4)5;/h7-10H2,1-6H3,(H,14,15);1H
InChIKeyGXMRREOSXSEQJX-UHFFFAOYSA-N
MW417.36 g/mol
LogP1.73
Rot. Bonds4

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

N-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (PubChem CID 109451850) has the molecular formula C13H28IN3O2S and a molecular weight of 417.36 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
PubChem CID109451850
Molecular FormulaC13H28IN3O2S
Molecular Weight417.36 g/mol
Exact Mass417.09
IUPAC NameN-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C13H27N3O2S.HI/c1-7-19(17,18)9-8-15-11(14-6)16-10-12(2,3)13(16,4)5;/h7-10H2,1-6H3,(H,14,15);1H
InChIKeyGXMRREOSXSEQJX-UHFFFAOYSA-N
XLogP1.73
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (CID 109451850) is N-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is CCS(=O)(=O)CCN/C(=N\C)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The InChIKey is GXMRREOSXSEQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S.HI/c1-7-19(17,18)9-8-15-11(14-6)16-10-12(2,3)13(16,4)5;/h7-10H2,1-6H3,(H,14,15);1H.
What are the key properties of N-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
N-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide has a molecular weight of 417.36 g/mol, XLogP of 1.73, 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',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).