2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

C16H33IN6O — CID 111715114

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)NCC(CCO)CC(C)C.I
InChIInChI=1S/C16H32N6O.HI/c1-6-17-16(18-10-14(7-8-23)9-12(2)3)19-11-15-21-20-13(4)22(15)5;/h12,14,23H,6-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyUZOZGLVXUBDMHX-UHFFFAOYSA-N
MW452.39 g/mol
LogP1.84
Rot. Bonds9

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (PubChem CID 111715114) has the molecular formula C16H33IN6O and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
PubChem CID111715114
Molecular FormulaC16H33IN6O
Molecular Weight452.39 g/mol
Exact Mass452.18
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)NCC(CCO)CC(C)C.I
InChIInChI=1S/C16H32N6O.HI/c1-6-17-16(18-10-14(7-8-23)9-12(2)3)19-11-15-21-20-13(4)22(15)5;/h12,14,23H,6-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyUZOZGLVXUBDMHX-UHFFFAOYSA-N
XLogP1.84
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204325
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111715729
1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111937337
1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111937336
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109492649
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111715476
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931294
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659493
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(2-methylpropyl)guanidine
CID 111714547
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-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677016
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-hydroxyethyl)pentyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111712511

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (CID 111715114) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is CCN/C(=N\Cc1nnc(C)n1C)NCC(CCO)CC(C)C.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The InChIKey is UZOZGLVXUBDMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6O.HI/c1-6-17-16(18-10-14(7-8-23)9-12(2)3)19-11-15-21-20-13(4)22(15)5;/h12,14,23H,6-11H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide has a molecular weight of 452.39 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is sourced from PubChem (CID 111715114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).