1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C18H29IN6 — CID 111065997

IUPAC1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1nncn1-c1ccccc1.I
InChIInChI=1S/C18H28N6.HI/c1-2-3-4-5-6-10-13-20-18(19)21-14-17-23-22-15-24(17)16-11-8-7-9-12-16;/h7-9,11-12,15H,2-6,10,13-14H2,1H3,(H3,19,20,21);1H
InChIKeyYXTOIKWPLASBBO-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.65
Rot. Bonds10

About 1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111065997) has the molecular formula C18H29IN6 and a molecular weight of 456.38 g/mol. Its IUPAC name is 1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111065997
Molecular FormulaC18H29IN6
Molecular Weight456.38 g/mol
Exact Mass456.15
IUPAC Name1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1nncn1-c1ccccc1.I
InChIInChI=1S/C18H28N6.HI/c1-2-3-4-5-6-10-13-20-18(19)21-14-17-23-22-15-24(17)16-11-8-7-9-12-16;/h7-9,11-12,15H,2-6,10,13-14H2,1H3,(H3,19,20,21);1H
InChIKeyYXTOIKWPLASBBO-UHFFFAOYSA-N
XLogP3.65
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.65
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

1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065992
1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111031643
1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066013
2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine
CID 111033392
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111389860
1-(6-methylheptan-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066010
1-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065973
1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111135477
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111691570
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066051
1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077305
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066052

Frequently Asked Questions

What is the IUPAC name of 1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111065997) is 1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCCCCCCCN/C(N)=N/Cc1nncn1-c1ccccc1.I.
What is the InChIKey of 1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is YXTOIKWPLASBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.HI/c1-2-3-4-5-6-10-13-20-18(19)21-14-17-23-22-15-24(17)16-11-8-7-9-12-16;/h7-9,11-12,15H,2-6,10,13-14H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 456.38 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111065997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).