1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C16H32IN5 — CID 111160908

IUPAC1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C16H31N5.HI/c1-6-7-8-9-11-18-16(17-4)19-12-10-15-13(2)20-21(5)14(15)3;/h6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyRSWUVPNMAGJILT-UHFFFAOYSA-N
MW421.37 g/mol
LogP2.94
Rot. Bonds8

About 1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111160908) has the molecular formula C16H32IN5 and a molecular weight of 421.37 g/mol. Its IUPAC name is 1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111160908
Molecular FormulaC16H32IN5
Molecular Weight421.37 g/mol
Exact Mass421.17
IUPAC Name1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C16H31N5.HI/c1-6-7-8-9-11-18-16(17-4)19-12-10-15-13(2)20-21(5)14(15)3;/h6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyRSWUVPNMAGJILT-UHFFFAOYSA-N
XLogP2.94
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 52.94
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

2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786657
1-ethyl-2-hexyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111161437
2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950901
1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111397549
1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110945595
2-methyl-1-(2-phenylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111134476
2-methyl-1-(3-phenoxypropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111418082
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111610693
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111635774
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738
2-butyl-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111150920
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111606858

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111160908) is 1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCCCCCN/C(=N\C)NCCc1c(C)nn(C)c1C.I.
What is the InChIKey of 1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is RSWUVPNMAGJILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5.HI/c1-6-7-8-9-11-18-16(17-4)19-12-10-15-13(2)20-21(5)14(15)3;/h6-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 421.37 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111160908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).