1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C15H32IN3O2 — CID 111035993

IUPAC1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCOCC1CCCO1.I
InChIInChI=1S/C15H31N3O2.HI/c1-2-3-4-5-9-17-15(16)18-10-7-11-19-13-14-8-6-12-20-14;/h14H,2-13H2,1H3,(H3,16,17,18);1H
InChIKeyYOSXLWUGOLVNRI-UHFFFAOYSA-N
MW413.34 g/mol
LogP2.67
Rot. Bonds11

About 1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111035993) has the molecular formula C15H32IN3O2 and a molecular weight of 413.34 g/mol. Its IUPAC name is 1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111035993
Molecular FormulaC15H32IN3O2
Molecular Weight413.34 g/mol
Exact Mass413.15
IUPAC Name1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCOCC1CCCO1.I
InChIInChI=1S/C15H31N3O2.HI/c1-2-3-4-5-9-17-15(16)18-10-7-11-19-13-14-8-6-12-20-14;/h14H,2-13H2,1H3,(H3,16,17,18);1H
InChIKeyYOSXLWUGOLVNRI-UHFFFAOYSA-N
XLogP2.67
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 52.67
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine
CID 111041837
2-(cyclobutylmethyl)-1-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111036029
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
2-(3-ethoxypropyl)-1-[2-(oxolan-2-yl)ethyl]guanidine
CID 111041849
2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide
CID 111035473
2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
CID 111414866
2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide
CID 110018593
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1,2-bis(3-butoxypropyl)guanidine
CID 23104027
1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
CID 111084645
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408958

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111035993) is 1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCCCCCN/C(N)=N/CCCOCC1CCCO1.I.
What is the InChIKey of 1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is YOSXLWUGOLVNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2.HI/c1-2-3-4-5-9-17-15(16)18-10-7-11-19-13-14-8-6-12-20-14;/h14H,2-13H2,1H3,(H3,16,17,18);1H.
What are the key properties of 1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 413.34 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111035993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).