1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C20H40IN3O3S — CID 109437136

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C20H39N3O3S.HI/c1-3-21-20(23-18-7-5-8-19(15-18)27(24)4-2)22-11-6-12-26-16-17-9-13-25-14-10-17;/h17-19H,3-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyCVKCJNRFUGWVGU-UHFFFAOYSA-N
MW529.53 g/mol
LogP3.07
Rot. Bonds10

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 109437136) has the molecular formula C20H40IN3O3S and a molecular weight of 529.53 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID109437136
Molecular FormulaC20H40IN3O3S
Molecular Weight529.53 g/mol
Exact Mass529.18
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C20H39N3O3S.HI/c1-3-21-20(23-18-7-5-8-19(15-18)27(24)4-2)22-11-6-12-26-16-17-9-13-25-14-10-17;/h17-19H,3-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyCVKCJNRFUGWVGU-UHFFFAOYSA-N
XLogP3.07
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopentyl-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111771216
1-cyclopropyl-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642186
2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109437886
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109438081
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 109441407
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109437114
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
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438464

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 109437136) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOCC1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is CVKCJNRFUGWVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O3S.HI/c1-3-21-20(23-18-7-5-8-19(15-18)27(24)4-2)22-11-6-12-26-16-17-9-13-25-14-10-17;/h17-19H,3-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 529.53 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109437136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).