1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

C19H36IN3O2S — CID 109437846

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCC/N=C(\NC1CCCC(S(=O)CC)C1)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C19H35N3O2S.HI/c1-5-20-18(21-13-8-7-9-14(12-13)25(23)6-2)22-16-15-10-11-24-17(15)19(16,3)4;/h13-17H,5-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyPFXHQSGEJUUJSW-UHFFFAOYSA-N
MW497.49 g/mol
LogP3.05
Rot. Bonds5

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (PubChem CID 109437846) has the molecular formula C19H36IN3O2S and a molecular weight of 497.49 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
PubChem CID109437846
Molecular FormulaC19H36IN3O2S
Molecular Weight497.49 g/mol
Exact Mass497.16
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCC/N=C(\NC1CCCC(S(=O)CC)C1)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C19H35N3O2S.HI/c1-5-20-18(21-13-8-7-9-14(12-13)25(23)6-2)22-16-15-10-11-24-17(15)19(16,3)4;/h13-17H,5-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyPFXHQSGEJUUJSW-UHFFFAOYSA-N
XLogP3.05
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 53.05
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'}

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Related Compounds

1-cyclobutyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine;hydroiodide
CID 119154557
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109441054
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109438125
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109407392
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine
CID 119162104
2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide
CID 109437174
3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 119162285
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine
CID 119163109
1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438530
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
2-[[(cyclopentylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042908

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (CID 109437846) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is CC/N=C(\NC1CCCC(S(=O)CC)C1)NC1C2CCOC2C1(C)C.I.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The InChIKey is PFXHQSGEJUUJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O2S.HI/c1-5-20-18(21-13-8-7-9-14(12-13)25(23)6-2)22-16-15-10-11-24-17(15)19(16,3)4;/h13-17H,5-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide has a molecular weight of 497.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 109437846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).