2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide

C19H33IN6 — CID 111761664

IUPAC2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nnc2ccccn12)NC(C)CCCC(C)C.I
InChIInChI=1S/C19H32N6.HI/c1-15(2)9-7-10-16(3)22-19(20-4)21-13-8-12-18-24-23-17-11-5-6-14-25(17)18;/h5-6,11,14-16H,7-10,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyFGBWJLWKNHTHQE-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.66
Rot. Bonds9

About 2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide

2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111761664) has the molecular formula C19H33IN6 and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
PubChem CID111761664
Molecular FormulaC19H33IN6
Molecular Weight472.42 g/mol
Exact Mass472.18
IUPAC Name2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nnc2ccccn12)NC(C)CCCC(C)C.I
InChIInChI=1S/C19H32N6.HI/c1-15(2)9-7-10-16(3)22-19(20-4)21-13-8-12-18-24-23-17-11-5-6-14-25(17)18;/h5-6,11,14-16H,7-10,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyFGBWJLWKNHTHQE-UHFFFAOYSA-N
XLogP3.66
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-propan-2-yl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111125756
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111767824
2-methyl-1-(2-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760776
2-methyl-1-pentyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760613
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111764129
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111767825
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111402430
1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111033881
1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111759236
2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111989361
2-(2-methylpropyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111802991
1-ethyl-2-(4-methylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111942395

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide (CID 111761664) is 2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1nnc2ccccn12)NC(C)CCCC(C)C.I.
What is the InChIKey of 2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
The InChIKey is FGBWJLWKNHTHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6.HI/c1-15(2)9-7-10-16(3)22-19(20-4)21-13-8-12-18-24-23-17-11-5-6-14-25(17)18;/h5-6,11,14-16H,7-10,12-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111761664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).