2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide

C11H26IN3O2S — CID 111573966

IUPAC2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C11H25N3O2S.HI/c1-5-6-7-13-10(12)14-8-9-17(15,16)11(2,3)4;/h5-9H2,1-4H3,(H3,12,13,14);1H
InChIKeyOIFHDKFZAAKFLM-UHFFFAOYSA-N
MW391.32 g/mol
LogP1.52
Rot. Bonds6

About 2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide

2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111573966) has the molecular formula C11H26IN3O2S and a molecular weight of 391.32 g/mol. Its IUPAC name is 2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
PubChem CID111573966
Molecular FormulaC11H26IN3O2S
Molecular Weight391.32 g/mol
Exact Mass391.08
IUPAC Name2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C11H25N3O2S.HI/c1-5-6-7-13-10(12)14-8-9-17(15,16)11(2,3)4;/h5-9H2,1-4H3,(H3,12,13,14);1H
InChIKeyOIFHDKFZAAKFLM-UHFFFAOYSA-N
XLogP1.52
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(2-tert-butylsulfonylethyl)-2-(2-methoxyethyl)guanidine
CID 111123490
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide
CID 111573568
2-hexyl-1-(2-methylsulfonylethyl)guanidine
CID 111063406
2-butyl-1-[2-(tert-butylamino)ethyl]guanidine;hydroiodide
CID 111803437
2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide
CID 111573470
1-hexyl-2-(3-methylsulfonylpropyl)guanidine
CID 111067170
1-butyl-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093458
1,2-dibutylguanidine;phosphoric acid
CID 166600390
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine;hydroiodide
CID 111062362
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide
CID 136703894
1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide
CID 111813043
1-butyl-2-(5,5-dimethylhexyl)guanidine
CID 111101409

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide (CID 111573966) is 2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide is CCCC/N=C(\N)NCCS(=O)(=O)C(C)(C)C.I.
What is the InChIKey of 2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is OIFHDKFZAAKFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O2S.HI/c1-5-6-7-13-10(12)14-8-9-17(15,16)11(2,3)4;/h5-9H2,1-4H3,(H3,12,13,14);1H.
What are the key properties of 2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide?
2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 391.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111573966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).