2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide

C16H34IN3O3S — CID 111576436

IUPAC2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOC1CCCCCC1)NCCS(=O)(=O)CC.I
InChIInChI=1S/C16H33N3O3S.HI/c1-3-17-16(19-12-14-23(20,21)4-2)18-11-13-22-15-9-7-5-6-8-10-15;/h15H,3-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyNKKQBCIQWKVEDZ-UHFFFAOYSA-N
MW475.44 g/mol
LogP2.33
Rot. Bonds9

About 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide

2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111576436) has the molecular formula C16H34IN3O3S and a molecular weight of 475.44 g/mol. Its IUPAC name is 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
PubChem CID111576436
Molecular FormulaC16H34IN3O3S
Molecular Weight475.44 g/mol
Exact Mass475.14
IUPAC Name2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOC1CCCCCC1)NCCS(=O)(=O)CC.I
InChIInChI=1S/C16H33N3O3S.HI/c1-3-17-16(19-12-14-23(20,21)4-2)18-11-13-22-15-9-7-5-6-8-10-15;/h15H,3-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyNKKQBCIQWKVEDZ-UHFFFAOYSA-N
XLogP2.33
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 52.33
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-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine
CID 111575637
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519118
1-amino-2-(2-cyclohexyloxyethyl)-3-ethylguanidine
CID 104886365
2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111947469
N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111575676
2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide
CID 111397160
methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111575678
1-ethyl-3-(2-ethylsulfonylethyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417330
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111398236
1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111576452
2-(3-cyclohexyloxypropyl)-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111398063
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111575456

Frequently Asked Questions

What is the IUPAC name of 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide (CID 111576436) is 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\CCOC1CCCCCC1)NCCS(=O)(=O)CC.I.
What is the InChIKey of 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is NKKQBCIQWKVEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O3S.HI/c1-3-17-16(19-12-14-23(20,21)4-2)18-11-13-22-15-9-7-5-6-8-10-15;/h15H,3-14H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide?
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 475.44 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111576436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).