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

C20H39IN6 — CID 111212866

IUPAC1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\Cc1nnc(C)n1C)NC1CCCCC1.I
InChIInChI=1S/C20H38N6.HI/c1-5-6-7-9-12-16(2)22-20(23-18-13-10-8-11-14-18)21-15-19-25-24-17(3)26(19)4;/h16,18H,5-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyKXTFVKTZTTWSOZ-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.47
Rot. Bonds9

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

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111212866) has the molecular formula C20H39IN6 and a molecular weight of 490.48 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
PubChem CID111212866
Molecular FormulaC20H39IN6
Molecular Weight490.48 g/mol
Exact Mass490.23
IUPAC Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\Cc1nnc(C)n1C)NC1CCCCC1.I
InChIInChI=1S/C20H38N6.HI/c1-5-6-7-9-12-16(2)22-20(23-18-13-10-8-11-14-18)21-15-19-25-24-17(3)26(19)4;/h16,18H,5-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyKXTFVKTZTTWSOZ-UHFFFAOYSA-N
XLogP4.47
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.47
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'}

Analyze 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide with MolForge

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Related Compounds

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(6-methylheptan-2-yl)guanidine
CID 111173267
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 119129801
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195949
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111195810
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111495747
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110990909
1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111608848
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111710536
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-heptan-2-yl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111195398
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethoxyethyl)guanidine
CID 111885205
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2-diphenylethyl)guanidine
CID 111357370
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199915

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide (CID 111212866) is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N\Cc1nnc(C)n1C)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is KXTFVKTZTTWSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6.HI/c1-5-6-7-9-12-16(2)22-20(23-18-13-10-8-11-14-18)21-15-19-25-24-17(3)26(19)4;/h16,18H,5-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide?
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 490.48 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111212866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).