2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C15H31IN6 — CID 111204659

IUPAC2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCC(C)C)NCc1nncn1C.I
InChIInChI=1S/C15H30N6.HI/c1-13(2)9-7-5-6-8-10-17-15(16-3)18-11-14-20-19-12-21(14)4;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyQQENDWOSVNFYHN-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.70
Rot. Bonds9

About 2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111204659) has the molecular formula C15H31IN6 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111204659
Molecular FormulaC15H31IN6
Molecular Weight422.36 g/mol
Exact Mass422.17
IUPAC Name2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCC(C)C)NCc1nncn1C.I
InChIInChI=1S/C15H30N6.HI/c1-13(2)9-7-5-6-8-10-17-15(16-3)18-11-14-20-19-12-21(14)4;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyQQENDWOSVNFYHN-UHFFFAOYSA-N
XLogP2.70
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.70
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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204723
7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine
CID 114004095
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 119129786
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978622
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-nonylguanidine;hydroiodide
CID 111386112
1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111943751
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111310950
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708160
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111243881
1-(2,2-diphenylethyl)-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 84584139
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111773389
4-methyl-3-(5-methylhexyl)-1,2,4-triazole
CID 121323792

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111204659) is 2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCCCCC(C)C)NCc1nncn1C.I.
What is the InChIKey of 2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is QQENDWOSVNFYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6.HI/c1-13(2)9-7-5-6-8-10-17-15(16-3)18-11-14-20-19-12-21(14)4;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111204659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).