1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide

C17H26BrIN6O — CID 111541731

About 1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide

1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide (PubChem CID 111541731) has the molecular formula C17H26BrIN6O and a molecular weight of 537.24 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide
• PubChem CID: 111541731
• Molecular Formula: C17H26BrIN6O
• Molecular Weight: 537.24 g/mol
• Exact Mass: 536.04
• IUPAC Name: 1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide
• SMILES: COCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1ccccc1Br.I
• InChI: InChI=1S/C17H25BrN6O.HI/c1-13-21-22-16(24(13)3)11-20-17(19-9-10-25-4)23(2)12-14-7-5-6-8-15(14)18;/h5-8H,9-12H2,1-4H3,(H,19,20);1H
• InChIKey: PXNLJBJDVQUQOV-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.24
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide (CID 111541731) is 1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide is COCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1ccccc1Br.I.

What is the InChIKey of 1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide?

The InChIKey is PXNLJBJDVQUQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN6O.HI/c1-13-21-22-16(24(13)3)11-20-17(19-9-10-25-4)23(2)12-14-7-5-6-8-15(14)18;/h5-8H,9-12H2,1-4H3,(H,19,20);1H.

What are the key properties of 1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide?

1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide has a molecular weight of 537.24 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111541731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).