1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide

C21H36IN3OS — CID 109439424

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2c(C)cc(C)cc2C)C1.I
InChIInChI=1S/C21H35N3OS.HI/c1-6-26(25)19-9-7-8-18(14-19)24-21(22-5)23-11-10-20-16(3)12-15(2)13-17(20)4;/h12-13,18-19H,6-11,14H2,1-5H3,(H2,22,23,24);1H
InChIKeyDGHXLJIIARLEMB-UHFFFAOYSA-N
MW505.51 g/mol
LogP4.02
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109439424) has the molecular formula C21H36IN3OS and a molecular weight of 505.51 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
PubChem CID109439424
Molecular FormulaC21H36IN3OS
Molecular Weight505.51 g/mol
Exact Mass505.16
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2c(C)cc(C)cc2C)C1.I
InChIInChI=1S/C21H35N3OS.HI/c1-6-26(25)19-9-7-8-18(14-19)24-21(22-5)23-11-10-20-16(3)12-15(2)13-17(20)4;/h12-13,18-19H,6-11,14H2,1-5H3,(H2,22,23,24);1H
InChIKeyDGHXLJIIARLEMB-UHFFFAOYSA-N
XLogP4.02
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(3,5-dimethylphenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438838
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440754
1-[(2,4-dimethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441280
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439982
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437714
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109441134
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 109436985

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide (CID 109439424) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCc2c(C)cc(C)cc2C)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is DGHXLJIIARLEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3OS.HI/c1-6-26(25)19-9-7-8-18(14-19)24-21(22-5)23-11-10-20-16(3)12-15(2)13-17(20)4;/h12-13,18-19H,6-11,14H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 505.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109439424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).