1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C19H27Cl2IN6O — CID 111542107

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111542107) has the molecular formula C19H27Cl2IN6O and a molecular weight of 553.28 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111542107
• Molecular Formula: C19H27Cl2IN6O
• Molecular Weight: 553.28 g/mol
• Exact Mass: 552.07
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
• SMILES: Cc1nnc(C/N=C(\NCC2CCCO2)NC(C)c2ccc(Cl)cc2Cl)n1C.I
• InChI: InChI=1S/C19H26Cl2N6O.HI/c1-12(16-7-6-14(20)9-17(16)21)24-19(22-10-15-5-4-8-28-15)23-11-18-26-25-13(2)27(18)3;/h6-7,9,12,15H,4-5,8,10-11H2,1-3H3,(H2,22,23,24);1H
• InChIKey: FQYIHEUYXHCHAK-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.28
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111542107) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is Cc1nnc(C/N=C(\NCC2CCCO2)NC(C)c2ccc(Cl)cc2Cl)n1C.I.

What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is FQYIHEUYXHCHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N6O.HI/c1-12(16-7-6-14(20)9-17(16)21)24-19(22-10-15-5-4-8-28-15)23-11-18-26-25-13(2)27(18)3;/h6-7,9,12,15H,4-5,8,10-11H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 553.28 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111542107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).