1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide

C14H32IN3S — CID 110032081

IUPAC1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCCCCSC.I
InChIInChI=1S/C14H31N3S.HI/c1-3-4-5-8-11-16-14(15)17-12-9-6-7-10-13-18-2;/h3-13H2,1-2H3,(H3,15,16,17);1H
InChIKeyLSGDUBMXUYYYOF-UHFFFAOYSA-N
MW401.40 g/mol
LogP4.01
Rot. Bonds12

About 1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide

1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide (PubChem CID 110032081) has the molecular formula C14H32IN3S and a molecular weight of 401.40 g/mol. Its IUPAC name is 1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
PubChem CID110032081
Molecular FormulaC14H32IN3S
Molecular Weight401.40 g/mol
Exact Mass401.14
IUPAC Name1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCCCCSC.I
InChIInChI=1S/C14H31N3S.HI/c1-3-4-5-8-11-16-14(15)17-12-9-6-7-10-13-18-2;/h3-13H2,1-2H3,(H3,15,16,17);1H
InChIKeyLSGDUBMXUYYYOF-UHFFFAOYSA-N
XLogP4.01
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-hexyl-1-(2-methylsulfanylethyl)guanidine
CID 111030352
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
1-ethyl-2-nonylguanidine
CID 111034740
2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059756
1-(2-ethoxyethyl)-2-hexylguanidine;hydroiodide
CID 111045515
1-amino-3-butyl-2-(4-methylsulfanylbutyl)guanidine
CID 104888513
2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide
CID 110018593
1-hexyl-2-(3-methylsulfonylpropyl)guanidine
CID 111067170
1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine
CID 110029262
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063886

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide?
The IUPAC name of 1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide (CID 110032081) is 1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide?
The canonical SMILES for 1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide is CCCCCCN/C(N)=N/CCCCCCSC.I.
What is the InChIKey of 1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide?
The InChIKey is LSGDUBMXUYYYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3S.HI/c1-3-4-5-8-11-16-14(15)17-12-9-6-7-10-13-18-2;/h3-13H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide?
1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide has a molecular weight of 401.40 g/mol, XLogP of 4.01, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide is sourced from PubChem (CID 110032081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).