2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide

C14H32IN3O2 — CID 110018593

IUPAC2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CCCOCCO.I
InChIInChI=1S/C14H31N3O2.HI/c1-2-3-4-5-6-7-9-16-14(15)17-10-8-12-19-13-11-18;/h18H,2-13H2,1H3,(H3,15,16,17);1H
InChIKeyBXGKYLIOHJYRNF-UHFFFAOYSA-N
MW401.33 g/mol
LogP2.27
Rot. Bonds13

About 2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide

2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide (PubChem CID 110018593) has the molecular formula C14H32IN3O2 and a molecular weight of 401.33 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide
PubChem CID110018593
Molecular FormulaC14H32IN3O2
Molecular Weight401.33 g/mol
Exact Mass401.15
IUPAC Name2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CCCOCCO.I
InChIInChI=1S/C14H31N3O2.HI/c1-2-3-4-5-6-7-9-16-14(15)17-10-8-12-19-13-11-18;/h18H,2-13H2,1H3,(H3,15,16,17);1H
InChIKeyBXGKYLIOHJYRNF-UHFFFAOYSA-N
XLogP2.27
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 52.27
H-Bond Donors ≤ 53
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

2-[3-(2-methoxyethoxy)propyl]-1-octylguanidine
CID 111035798
1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057677
2-(3-butoxypropyl)-1-butylguanidine
CID 111025789
1,2-bis(3-butoxypropyl)guanidine
CID 23104027
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
CID 111084645
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018541
2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide
CID 111035473
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
1-(2-ethoxyethyl)-2-hexylguanidine;hydroiodide
CID 111045515
1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035993

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide?
The IUPAC name of 2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide (CID 110018593) is 2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide is CCCCCCCCN/C(N)=N/CCCOCCO.I.
What is the InChIKey of 2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide?
The InChIKey is BXGKYLIOHJYRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2.HI/c1-2-3-4-5-6-7-9-16-14(15)17-10-8-12-19-13-11-18;/h18H,2-13H2,1H3,(H3,15,16,17);1H.
What are the key properties of 2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide?
2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide has a molecular weight of 401.33 g/mol, XLogP of 2.27, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide is sourced from PubChem (CID 110018593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).