2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

C22H44IN3O2S — CID 109437886

IUPAC2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCOC1CCCCC1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C22H43N3O2S.HI/c1-3-23-22(25-19-12-11-15-21(18-19)28(26)4-2)24-16-9-6-10-17-27-20-13-7-5-8-14-20;/h19-21H,3-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyKDJWUEXHHVNHLV-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.76
Rot. Bonds11

About 2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (PubChem CID 109437886) has the molecular formula C22H44IN3O2S and a molecular weight of 541.58 g/mol. Its IUPAC name is 2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
PubChem CID109437886
Molecular FormulaC22H44IN3O2S
Molecular Weight541.58 g/mol
Exact Mass541.22
IUPAC Name2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCOC1CCCCC1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C22H43N3O2S.HI/c1-3-23-22(25-19-12-11-15-21(18-19)28(26)4-2)24-16-9-6-10-17-27-20-13-7-5-8-14-20;/h19-21H,3-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyKDJWUEXHHVNHLV-UHFFFAOYSA-N
XLogP4.76
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
1-(3-cyclohexyloxypropyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441172
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
1-cyclopentyl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 110990933
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 109437136
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109437114
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109437230
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109438081
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109438506

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (CID 109437886) is 2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\CCCCCOC1CCCCC1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The InChIKey is KDJWUEXHHVNHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O2S.HI/c1-3-23-22(25-19-12-11-15-21(18-19)28(26)4-2)24-16-9-6-10-17-27-20-13-7-5-8-14-20;/h19-21H,3-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide has a molecular weight of 541.58 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 109437886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).