1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide

C14H32IN3O — CID 111161626

IUPAC1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCCCCOC.I
InChIInChI=1S/C14H31N3O.HI/c1-4-5-6-8-11-16-14(15-2)17-12-9-7-10-13-18-3;/h4-13H2,1-3H3,(H2,15,16,17);1H
InChIKeyCRMHZGUTDFQEOG-UHFFFAOYSA-N
MW385.33 g/mol
LogP3.17
Rot. Bonds11

About 1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide

1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide (PubChem CID 111161626) has the molecular formula C14H32IN3O and a molecular weight of 385.33 g/mol. Its IUPAC name is 1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
PubChem CID111161626
Molecular FormulaC14H32IN3O
Molecular Weight385.33 g/mol
Exact Mass385.16
IUPAC Name1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCCCCOC.I
InChIInChI=1S/C14H31N3O.HI/c1-4-5-6-8-11-16-14(15-2)17-12-9-7-10-13-18-3;/h4-13H2,1-3H3,(H2,15,16,17);1H
InChIKeyCRMHZGUTDFQEOG-UHFFFAOYSA-N
XLogP3.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.17
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

1-hexyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111161256
1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212382
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-pentylguanidine
CID 111652298
1-hexyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111161319
1-(5-methoxypentyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110980690
1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150615
1-(2-methoxy-2-methylpropyl)-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111607254
1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine
CID 111161505
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
1-[2-(2-butoxyethoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491655

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide (CID 111161626) is 1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide is CCCCCCN/C(=N\C)NCCCCCOC.I.
What is the InChIKey of 1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide?
The InChIKey is CRMHZGUTDFQEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O.HI/c1-4-5-6-8-11-16-14(15-2)17-12-9-7-10-13-18-3;/h4-13H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide?
1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide has a molecular weight of 385.33 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111161626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).