1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide

C14H28IN3O2S — CID 111208339

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)NCCC1=CCCCC1.I
InChIInChI=1S/C14H27N3O2S.HI/c1-3-20(18,19)12-11-17-14(15-2)16-10-9-13-7-5-4-6-8-13;/h7H,3-6,8-12H2,1-2H3,(H2,15,16,17);1H
InChIKeySHWSZEXIHDNHLS-UHFFFAOYSA-N
MW429.37 g/mol
LogP2.09
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111208339) has the molecular formula C14H28IN3O2S and a molecular weight of 429.37 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
PubChem CID111208339
Molecular FormulaC14H28IN3O2S
Molecular Weight429.37 g/mol
Exact Mass429.09
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)NCCC1=CCCCC1.I
InChIInChI=1S/C14H27N3O2S.HI/c1-3-20(18,19)12-11-17-14(15-2)16-10-9-13-7-5-4-6-8-13;/h7H,3-6,8-12H2,1-2H3,(H2,15,16,17);1H
InChIKeySHWSZEXIHDNHLS-UHFFFAOYSA-N
XLogP2.09
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 52.09
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111209457
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396
ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111208241
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
CID 111209434
1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119130799
N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111208397
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111208237
1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 119130796
1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111828765
1-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 62359713
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide (CID 111208339) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide is CCS(=O)(=O)CCN/C(=N\C)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is SHWSZEXIHDNHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S.HI/c1-3-20(18,19)12-11-17-14(15-2)16-10-9-13-7-5-4-6-8-13;/h7H,3-6,8-12H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 429.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111208339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).