1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide

C13H30IN3O — CID 111161364

IUPAC1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCCCCCN/C(=N/CC(C)CO)NCC.I
InChIInChI=1S/C13H29N3O.HI/c1-4-6-7-8-9-15-13(14-5-2)16-10-12(3)11-17;/h12,17H,4-11H2,1-3H3,(H2,14,15,16);1H
InChIKeyBVXBYRASQFZRHT-UHFFFAOYSA-N
MW371.31 g/mol
LogP2.37
Rot. Bonds9

About 1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide

1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide (PubChem CID 111161364) has the molecular formula C13H30IN3O and a molecular weight of 371.31 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide
PubChem CID111161364
Molecular FormulaC13H30IN3O
Molecular Weight371.31 g/mol
Exact Mass371.14
IUPAC Name1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCCCCCN/C(=N/CC(C)CO)NCC.I
InChIInChI=1S/C13H29N3O.HI/c1-4-6-7-8-9-15-13(14-5-2)16-10-12(3)11-17;/h12,17H,4-11H2,1-3H3,(H2,14,15,16);1H
InChIKeyBVXBYRASQFZRHT-UHFFFAOYSA-N
XLogP2.37
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 52.37
H-Bond Donors ≤ 53
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-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111161598
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111129674
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161966
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111281015
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180120
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-hexylguanidine
CID 111161545
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-pentylguanidine
CID 111129457
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111390079
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-hexylguanidine
CID 111161967
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341446
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180121
1,2,3-trihexylguanidine
CID 173050322

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide (CID 111161364) is 1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide is CCCCCCN/C(=N/CC(C)CO)NCC.I.
What is the InChIKey of 1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide?
The InChIKey is BVXBYRASQFZRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O.HI/c1-4-6-7-8-9-15-13(14-5-2)16-10-12(3)11-17;/h12,17H,4-11H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide?
1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide has a molecular weight of 371.31 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111161364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).