2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide

C16H34IN3O — CID 111035473

IUPAC2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCOC1CCCCC1.I
InChIInChI=1S/C16H33N3O.HI/c1-2-3-4-8-12-18-16(17)19-13-9-14-20-15-10-6-5-7-11-15;/h15H,2-14H2,1H3,(H3,17,18,19);1H
InChIKeyHMYJEOJNHNSPCY-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.83
Rot. Bonds10

About 2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide

2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide (PubChem CID 111035473) has the molecular formula C16H34IN3O and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide
PubChem CID111035473
Molecular FormulaC16H34IN3O
Molecular Weight411.37 g/mol
Exact Mass411.17
IUPAC Name2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCOC1CCCCC1.I
InChIInChI=1S/C16H33N3O.HI/c1-2-3-4-8-12-18-16(17)19-13-9-14-20-15-10-6-5-7-11-15;/h15H,2-14H2,1H3,(H3,17,18,19);1H
InChIKeyHMYJEOJNHNSPCY-UHFFFAOYSA-N
XLogP3.83
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.83
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-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111575872
2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide
CID 110018593
1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035993
2-[3-(2-methoxyethoxy)propyl]-1-octylguanidine
CID 111035798
1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057677
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
2-(3-cyclohexyloxypropyl)-1-cyclopropylguanidine
CID 110914060
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
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide?
The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide (CID 111035473) is 2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide?
The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide is CCCCCCN/C(N)=N/CCCOC1CCCCC1.I.
What is the InChIKey of 2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide?
The InChIKey is HMYJEOJNHNSPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O.HI/c1-2-3-4-8-12-18-16(17)19-13-9-14-20-15-10-6-5-7-11-15;/h15H,2-14H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide?
2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide has a molecular weight of 411.37 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide is sourced from PubChem (CID 111035473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).