1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C15H34IN3O — CID 111161882

IUPAC1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCCOCC(C)C.I
InChIInChI=1S/C15H33N3O.HI/c1-5-6-7-8-10-17-15(16-4)18-11-9-12-19-13-14(2)3;/h14H,5-13H2,1-4H3,(H2,16,17,18);1H
InChIKeyYSCMPVIZLBEYAF-UHFFFAOYSA-N
MW399.36 g/mol
LogP3.41
Rot. Bonds11

About 1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111161882) has the molecular formula C15H34IN3O and a molecular weight of 399.36 g/mol. Its IUPAC name is 1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111161882
Molecular FormulaC15H34IN3O
Molecular Weight399.36 g/mol
Exact Mass399.17
IUPAC Name1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCCOCC(C)C.I
InChIInChI=1S/C15H33N3O.HI/c1-5-6-7-8-10-17-15(16-4)18-11-9-12-19-13-14(2)3;/h14H,5-13H2,1-4H3,(H2,16,17,18);1H
InChIKeyYSCMPVIZLBEYAF-UHFFFAOYSA-N
XLogP3.41
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 53.41
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-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-propylguanidine;hydroiodide
CID 111227714
1-hexyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111161256
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111692531
1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401893
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861
1-cyclopropyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 75511893
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401731
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401861

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111161882) is 1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCCCCCN/C(=N\C)NCCCOCC(C)C.I.
What is the InChIKey of 1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is YSCMPVIZLBEYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O.HI/c1-5-6-7-8-10-17-15(16-4)18-11-9-12-19-13-14(2)3;/h14H,5-13H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 399.36 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111161882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).