2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide

C16H29IN4 — CID 111062653

IUPAC2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1cccc(C)n1.I
InChIInChI=1S/C16H28N4.HI/c1-3-4-5-6-7-8-12-18-16(17)19-13-15-11-9-10-14(2)20-15;/h9-11H,3-8,12-13H2,1-2H3,(H3,17,18,19);1H
InChIKeyMADJZCADMYRAKD-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.77
Rot. Bonds9

About 2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide

2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide (PubChem CID 111062653) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide
PubChem CID111062653
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1cccc(C)n1.I
InChIInChI=1S/C16H28N4.HI/c1-3-4-5-6-7-8-12-18-16(17)19-13-15-11-9-10-14(2)20-15;/h9-11H,3-8,12-13H2,1-2H3,(H3,17,18,19);1H
InChIKeyMADJZCADMYRAKD-UHFFFAOYSA-N
XLogP3.77
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.77
H-Bond Donors ≤ 52
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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide
CID 109394728
1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111162120
1-butyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111023230
1-butyl-2-(pyridin-2-ylmethyl)guanidine
CID 111023231
2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 62360074
1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078074
1-butyl-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]guanidine
CID 111809806
1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077305
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
2-(furan-2-ylmethyl)-1-octylguanidine
CID 111022361
2-(furan-2-ylmethyl)-1-hexylguanidine
CID 110914351
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 109394754

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide?
The IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide (CID 111062653) is 2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide.
What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide?
The canonical SMILES for 2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide is CCCCCCCCN/C(N)=N/Cc1cccc(C)n1.I.
What is the InChIKey of 2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide?
The InChIKey is MADJZCADMYRAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-3-4-5-6-7-8-12-18-16(17)19-13-15-11-9-10-14(2)20-15;/h9-11H,3-8,12-13H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide?
2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide is sourced from PubChem (CID 111062653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).