1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide

C17H35IN6 — CID 111195949

IUPAC1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/Cc1nnc(C)n1C)NCCCC.I
InChIInChI=1S/C17H34N6.HI/c1-6-8-10-11-14(3)20-17(18-12-9-7-2)19-13-16-22-21-15(4)23(16)5;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyAIFKEOWDSIZEIJ-UHFFFAOYSA-N
MW450.41 g/mol
LogP3.55
Rot. Bonds10

About 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide (PubChem CID 111195949) has the molecular formula C17H35IN6 and a molecular weight of 450.41 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide
PubChem CID111195949
Molecular FormulaC17H35IN6
Molecular Weight450.41 g/mol
Exact Mass450.20
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/Cc1nnc(C)n1C)NCCCC.I
InChIInChI=1S/C17H34N6.HI/c1-6-8-10-11-14(3)20-17(18-12-9-7-2)19-13-16-22-21-15(4)23(16)5;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyAIFKEOWDSIZEIJ-UHFFFAOYSA-N
XLogP3.55
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 53.55
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111195810
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-heptan-2-yl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111195398
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(7-methyloctyl)guanidine
CID 111204896
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203631
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212866
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204325
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine
CID 111492064
1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111322213
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111173044
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111390860

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide (CID 111195949) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide is CCCCCC(C)N/C(=N/Cc1nnc(C)n1C)NCCCC.I.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide?
The InChIKey is AIFKEOWDSIZEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6.HI/c1-6-8-10-11-14(3)20-17(18-12-9-7-2)19-13-16-22-21-15(4)23(16)5;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide?
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide has a molecular weight of 450.41 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111195949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).