1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C19H34IN3O2S — CID 111613242

IUPAC1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C19H33N3O2S.HI/c1-5-7-8-16(6-2)15-22-19(20-3)21-14-13-17-9-11-18(12-10-17)25(4,23)24;/h9-12,16H,5-8,13-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyVHJRBTHUCFOZCG-UHFFFAOYSA-N
MW495.47 g/mol
LogP3.63
Rot. Bonds10

About 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111613242) has the molecular formula C19H34IN3O2S and a molecular weight of 495.47 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111613242
Molecular FormulaC19H34IN3O2S
Molecular Weight495.47 g/mol
Exact Mass495.14
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C19H33N3O2S.HI/c1-5-7-8-16(6-2)15-22-19(20-3)21-14-13-17-9-11-18(12-10-17)25(4,23)24;/h9-12,16H,5-8,13-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyVHJRBTHUCFOZCG-UHFFFAOYSA-N
XLogP3.63
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
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

1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111793318
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine
CID 111127619
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613236
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614794
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614290
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine;hydroiodide
CID 111127768
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 111614337
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614872
1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613646
1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614275
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613837

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111613242) is 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is CCCCC(CC)CN/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is VHJRBTHUCFOZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2S.HI/c1-5-7-8-16(6-2)15-22-19(20-3)21-14-13-17-9-11-18(12-10-17)25(4,23)24;/h9-12,16H,5-8,13-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 495.47 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111613242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).