1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C12H26IN3O3S — CID 111671281

IUPAC1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCS(=O)(=O)CCOCC/N=C(\N)NC1CCCCC1.I
InChIInChI=1S/C12H25N3O3S.HI/c1-19(16,17)10-9-18-8-7-14-12(13)15-11-5-3-2-4-6-11;/h11H,2-10H2,1H3,(H3,13,14,15);1H
InChIKeyAGXSLCUJELDRDH-UHFFFAOYSA-N
MW419.33 g/mol
LogP0.90
Rot. Bonds7

About 1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111671281) has the molecular formula C12H26IN3O3S and a molecular weight of 419.33 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111671281
Molecular FormulaC12H26IN3O3S
Molecular Weight419.33 g/mol
Exact Mass419.07
IUPAC Name1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCS(=O)(=O)CCOCC/N=C(\N)NC1CCCCC1.I
InChIInChI=1S/C12H25N3O3S.HI/c1-19(16,17)10-9-18-8-7-14-12(13)15-11-5-3-2-4-6-11;/h11H,2-10H2,1H3,(H3,13,14,15);1H
InChIKeyAGXSLCUJELDRDH-UHFFFAOYSA-N
XLogP0.90
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclohexyl-2-(2-ethoxyethyl)guanidine
CID 62363423
1-cyclopentyl-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 62367717
1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111805015
1-cyclohexyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 62364518
1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111493143
2-(3-butoxypropyl)-1-cyclopentylguanidine
CID 113229344
1-cyclopentyl-2-[2-(propan-2-ylsulfamoyl)ethyl]guanidine;hydroiodide
CID 119120960
1-cyclohexyl-2-[2-(propan-2-ylsulfamoyl)ethyl]guanidine
CID 119120931
1-cyclopentyl-2-(3-ethoxypropyl)guanidine
CID 62364488
1-cyclohexyl-2-(3-hydroxy-4-methoxybutyl)guanidine
CID 106248106
1-cyclohexyl-2-(3-hydroxybutyl)guanidine
CID 64911703
2-(2-cyclohexyloxyethyl)-1-cyclopropylguanidine
CID 62406041

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111671281) is 1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CS(=O)(=O)CCOCC/N=C(\N)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is AGXSLCUJELDRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S.HI/c1-19(16,17)10-9-18-8-7-14-12(13)15-11-5-3-2-4-6-11;/h11H,2-10H2,1H3,(H3,13,14,15);1H.
What are the key properties of 1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 419.33 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111671281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).