1-hexyl-2-(3-methylsulfonylpropyl)guanidine

C11H25N3O2S — CID 111067170

IUPAC1-hexyl-2-(3-methylsulfonylpropyl)guanidine
SMILESCCCCCCN/C(N)=N/CCCS(C)(=O)=O
InChIInChI=1S/C11H25N3O2S/c1-3-4-5-6-8-13-11(12)14-9-7-10-17(2,15)16/h3-10H2,1-2H3,(H3,12,13,14)
InChIKeyNCMOGRWOYOFAFX-UHFFFAOYSA-N
MW263.41 g/mol
LogP0.91
Rot. Bonds9

About 1-hexyl-2-(3-methylsulfonylpropyl)guanidine

1-hexyl-2-(3-methylsulfonylpropyl)guanidine (PubChem CID 111067170) has the molecular formula C11H25N3O2S and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-hexyl-2-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-hexyl-2-(3-methylsulfonylpropyl)guanidine
PubChem CID111067170
Molecular FormulaC11H25N3O2S
Molecular Weight263.41 g/mol
Exact Mass263.17
IUPAC Name1-hexyl-2-(3-methylsulfonylpropyl)guanidine
SMILESCCCCCCN/C(N)=N/CCCS(C)(=O)=O
InChIInChI=1S/C11H25N3O2S/c1-3-4-5-6-8-13-11(12)14-9-7-10-17(2,15)16/h3-10H2,1-2H3,(H3,12,13,14)
InChIKeyNCMOGRWOYOFAFX-UHFFFAOYSA-N
XLogP0.91
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 50.91
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

2-hexyl-1-(2-methylsulfonylethyl)guanidine
CID 111063406
1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
CID 111385972
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063886
2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid
CID 24879509
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032081
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
1-butyl-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093458
2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111093819
1,2-dibutylguanidine;phosphoric acid
CID 166600390
2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
CID 111573966

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-hexyl-2-(3-methylsulfonylpropyl)guanidine (CID 111067170) is 1-hexyl-2-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-hexyl-2-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-hexyl-2-(3-methylsulfonylpropyl)guanidine is CCCCCCN/C(N)=N/CCCS(C)(=O)=O.
What is the InChIKey of 1-hexyl-2-(3-methylsulfonylpropyl)guanidine?
The InChIKey is NCMOGRWOYOFAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O2S/c1-3-4-5-6-8-13-11(12)14-9-7-10-17(2,15)16/h3-10H2,1-2H3,(H3,12,13,14).
What are the key properties of 1-hexyl-2-(3-methylsulfonylpropyl)guanidine?
1-hexyl-2-(3-methylsulfonylpropyl)guanidine has a molecular weight of 263.41 g/mol, XLogP of 0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111067170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).