1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide

C17H36IN3O2S — CID 111573620

IUPAC1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCC1CCCCC1)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C17H35N3O2S.HI/c1-17(2,3)23(21,22)14-13-20-16(18-4)19-12-8-11-15-9-6-5-7-10-15;/h15H,5-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyUZIHSGHNXWWMPG-UHFFFAOYSA-N
MW473.47 g/mol
LogP3.34
Rot. Bonds7

About 1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide

1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111573620) has the molecular formula C17H36IN3O2S and a molecular weight of 473.47 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111573620
Molecular FormulaC17H36IN3O2S
Molecular Weight473.47 g/mol
Exact Mass473.16
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCC1CCCCC1)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C17H35N3O2S.HI/c1-17(2,3)23(21,22)14-13-20-16(18-4)19-12-8-11-15-9-6-5-7-10-15;/h15H,5-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyUZIHSGHNXWWMPG-UHFFFAOYSA-N
XLogP3.34
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.34
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-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine
CID 111573769
1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111947456
1-(3-cyclohexylpropyl)-2,3-dimethylguanidine;hydroiodide
CID 110919956
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111573778
1-(3-cyclohexylpropyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111947622
4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111947474
1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111946966
1-(3-cyclopentylpropyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626175
1-butyl-3-(2-cyclohexylethyl)-2-methylguanidine
CID 111151166
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine
CID 111573707
1-(3-cyclopentylpropyl)-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111946436
1-(3-cyclopentylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111947232

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide (CID 111573620) is 1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCCC1CCCCC1)NCCS(=O)(=O)C(C)(C)C.I.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is UZIHSGHNXWWMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2S.HI/c1-17(2,3)23(21,22)14-13-20-16(18-4)19-12-8-11-15-9-6-5-7-10-15;/h15H,5-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide?
1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 473.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111573620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).