2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C13H26IN5 — CID 111066864

IUPAC2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCCCCC/N=C(\N)NCCc1cnn(C)c1.I
InChIInChI=1S/C13H25N5.HI/c1-3-4-5-6-8-15-13(14)16-9-7-12-10-17-18(2)11-12;/h10-11H,3-9H2,1-2H3,(H3,14,15,16);1H
InChIKeyVGGSSEJLHPGZSS-UHFFFAOYSA-N
MW379.29 g/mol
LogP2.07
Rot. Bonds8

About 2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111066864) has the molecular formula C13H26IN5 and a molecular weight of 379.29 g/mol. Its IUPAC name is 2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111066864
Molecular FormulaC13H26IN5
Molecular Weight379.29 g/mol
Exact Mass379.12
IUPAC Name2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCCCCC/N=C(\N)NCCc1cnn(C)c1.I
InChIInChI=1S/C13H25N5.HI/c1-3-4-5-6-8-15-13(14)16-9-7-12-10-17-18(2)11-12;/h10-11H,3-9H2,1-2H3,(H3,14,15,16);1H
InChIKeyVGGSSEJLHPGZSS-UHFFFAOYSA-N
XLogP2.07
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 52.07
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-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111066876
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627689
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024272
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
(2S)-2-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]hexanamide
CID 103831501
2-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]hexanamide
CID 80682285
2-hexyl-1-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109394584
1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098480
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212980

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111066864) is 2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCCCCC/N=C(\N)NCCc1cnn(C)c1.I.
What is the InChIKey of 2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VGGSSEJLHPGZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5.HI/c1-3-4-5-6-8-15-13(14)16-9-7-12-10-17-18(2)11-12;/h10-11H,3-9H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 379.29 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111066864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).