1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C17H34IN5 — CID 111127890

IUPAC1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCCCc1cnn(C)c1.I
InChIInChI=1S/C17H33N5.HI/c1-5-7-9-15(6-2)12-20-17(18-3)19-11-8-10-16-13-21-22(4)14-16;/h13-15H,5-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyUDUMXFGBTGQFOD-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.35
Rot. Bonds10

About 1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111127890) has the molecular formula C17H34IN5 and a molecular weight of 435.40 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111127890
Molecular FormulaC17H34IN5
Molecular Weight435.40 g/mol
Exact Mass435.19
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCCCc1cnn(C)c1.I
InChIInChI=1S/C17H33N5.HI/c1-5-7-9-15(6-2)12-20-17(18-3)19-11-8-10-16-13-21-22(4)14-16;/h13-15H,5-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyUDUMXFGBTGQFOD-UHFFFAOYSA-N
XLogP3.35
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.35
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-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111891059
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111760595
1-ethyl-2-(2-ethylhexyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111127850
1-(3-butoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111240824
2-methyl-1-(4-methylpentyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111943595
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549251
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703951
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
1-cyclopropyl-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 110934875
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111680488
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111536265

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111127890) is 1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCCCC(CC)CN/C(=N\C)NCCCc1cnn(C)c1.I.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is UDUMXFGBTGQFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5.HI/c1-5-7-9-15(6-2)12-20-17(18-3)19-11-8-10-16-13-21-22(4)14-16;/h13-15H,5-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 435.40 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111127890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).