N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide

C17H36IN3O2S — CID 109453099

IUPACN'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C17H35N3O2S.HI/c1-9-18-14(20-13-16(4,5)17(20,6)7)19-12-15(2,3)10-11-23(8,21)22;/h9-13H2,1-8H3,(H,18,19);1H
InChIKeyZJDIIBOLMPSFIK-UHFFFAOYSA-N
MW473.47 g/mol
LogP3.15
Rot. Bonds6

About N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide

N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide (PubChem CID 109453099) has the molecular formula C17H36IN3O2S and a molecular weight of 473.47 g/mol. Its IUPAC name is N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
PubChem CID109453099
Molecular FormulaC17H36IN3O2S
Molecular Weight473.47 g/mol
Exact Mass473.16
IUPAC NameN'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C17H35N3O2S.HI/c1-9-18-14(20-13-16(4,5)17(20,6)7)19-12-15(2,3)10-11-23(8,21)22;/h9-13H2,1-8H3,(H,18,19);1H
InChIKeyZJDIIBOLMPSFIK-UHFFFAOYSA-N
XLogP3.15
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.15
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-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide
CID 109452094
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109452093
N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109453440
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-propylguanidine;hydroiodide
CID 111634795
1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634861
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfanylethyl)azetidine-1-carboximidamide
CID 109453196
N-ethyl-N'-[2-(2-fluorophenyl)sulfonylethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453735
N'-[2-(diethylamino)ethyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109454087
N-ethyl-2,2,3,3-tetramethyl-N'-(5,5,5-trifluoropentyl)azetidine-1-carboximidamide
CID 109452355
1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine
CID 111634716
N'-[3-(dimethylamino)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109454083
N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide
CID 109451979

Frequently Asked Questions

What is the IUPAC name of N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide (CID 109453099) is N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
The InChIKey is ZJDIIBOLMPSFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2S.HI/c1-9-18-14(20-13-16(4,5)17(20,6)7)19-12-15(2,3)10-11-23(8,21)22;/h9-13H2,1-8H3,(H,18,19);1H.
What are the key properties of N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide?
N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide has a molecular weight of 473.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109453099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).