1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide

C16H32IN3O2S — CID 111967118

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCC1=CCCCC1.I
InChIInChI=1S/C16H31N3O2S.HI/c1-5-17-15(19-13-16(2,3)22(4,20)21)18-12-11-14-9-7-6-8-10-14;/h9H,5-8,10-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyJGWQAMDSMBXQRN-UHFFFAOYSA-N
MW457.42 g/mol
LogP2.87
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111967118) has the molecular formula C16H32IN3O2S and a molecular weight of 457.42 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111967118
Molecular FormulaC16H32IN3O2S
Molecular Weight457.42 g/mol
Exact Mass457.13
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCC1=CCCCC1.I
InChIInChI=1S/C16H31N3O2S.HI/c1-5-17-15(19-13-16(2,3)22(4,20)21)18-12-11-14-9-7-6-8-10-14;/h9H,5-8,10-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyJGWQAMDSMBXQRN-UHFFFAOYSA-N
XLogP2.87
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.87
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-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605564
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111209754
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654047
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420177
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111209329
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111208893
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833259
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111967395
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769614
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966965
1-tert-butyl-2-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110965841
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111209160

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide (CID 111967118) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is JGWQAMDSMBXQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2S.HI/c1-5-17-15(19-13-16(2,3)22(4,20)21)18-12-11-14-9-7-6-8-10-14;/h9H,5-8,10-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 457.42 g/mol, XLogP of 2.87, 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-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111967118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).