1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine

C17H37N3O2S — CID 111573707

IUPAC1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine
SMILESC/N=C(\NCCCCCCC(C)C)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C17H37N3O2S/c1-15(2)11-9-7-8-10-12-19-16(18-6)20-13-14-23(21,22)17(3,4)5/h15H,7-14H2,1-6H3,(H2,18,19,20)
InChIKeyZBYRNBRMEHEGOL-UHFFFAOYSA-N
MW347.57 g/mol
LogP2.97
Rot. Bonds10

About 1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine

1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine (PubChem CID 111573707) has the molecular formula C17H37N3O2S and a molecular weight of 347.57 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine
PubChem CID111573707
Molecular FormulaC17H37N3O2S
Molecular Weight347.57 g/mol
Exact Mass347.26
IUPAC Name1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine
SMILESC/N=C(\NCCCCCCC(C)C)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C17H37N3O2S/c1-15(2)11-9-7-8-10-12-19-16(18-6)20-13-14-23(21,22)17(3,4)5/h15H,7-14H2,1-6H3,(H2,18,19,20)
InChIKeyZBYRNBRMEHEGOL-UHFFFAOYSA-N
XLogP2.97
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.57
LogP ≤ 52.97
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'}

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Related Compounds

1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111782379
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204891
2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111943074
2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
CID 110978687
1-(2-methoxyethyl)-2-methyl-3-(7-methyloctyl)guanidine
CID 110941010
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694
1-amino-2-methyl-3-(5-methylhexyl)guanidine
CID 104882389
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111579771
1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide
CID 111573620
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111573962
2-methyl-1-(7-methyloctyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111204848
1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173741

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine (CID 111573707) is 1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine is C/N=C(\NCCCCCCC(C)C)NCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine?
The InChIKey is ZBYRNBRMEHEGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O2S/c1-15(2)11-9-7-8-10-12-19-16(18-6)20-13-14-23(21,22)17(3,4)5/h15H,7-14H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine?
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine has a molecular weight of 347.57 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine is sourced from PubChem (CID 111573707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).