1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C19H33IN4O3S — CID 109441248

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(OCCOC)nc2)C1.I
InChIInChI=1S/C19H32N4O3S.HI/c1-4-27(24)17-7-5-6-16(12-17)23-19(20-2)22-14-15-8-9-18(21-13-15)26-11-10-25-3;/h8-9,13,16-17H,4-7,10-12,14H2,1-3H3,(H2,20,22,23);1H
InChIKeyBOPMYNKNRGMITD-UHFFFAOYSA-N
MW524.47 g/mol
LogP2.47
Rot. Bonds9

About 1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109441248) has the molecular formula C19H33IN4O3S and a molecular weight of 524.47 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109441248
Molecular FormulaC19H33IN4O3S
Molecular Weight524.47 g/mol
Exact Mass524.13
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(OCCOC)nc2)C1.I
InChIInChI=1S/C19H32N4O3S.HI/c1-4-27(24)17-7-5-6-16(12-17)23-19(20-2)22-14-15-8-9-18(21-13-15)26-11-10-25-3;/h8-9,13,16-17H,4-7,10-12,14H2,1-3H3,(H2,20,22,23);1H
InChIKeyBOPMYNKNRGMITD-UHFFFAOYSA-N
XLogP2.47
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110957494
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439087
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439070
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine
CID 109440547
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024
methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 109441051
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 109437578
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 109439671
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109438345
1-(3-ethylsulfinylcyclohexyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440604

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 109441248) is 1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(OCCOC)nc2)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is BOPMYNKNRGMITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S.HI/c1-4-27(24)17-7-5-6-16(12-17)23-19(20-2)22-14-15-8-9-18(21-13-15)26-11-10-25-3;/h8-9,13,16-17H,4-7,10-12,14H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 524.47 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109441248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).