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

C18H28BrIN6 — CID 111322213

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

1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111322213) has the molecular formula C18H28BrIN6 and a molecular weight of 535.27 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111322213
• Molecular Formula: C18H28BrIN6
• Molecular Weight: 535.27 g/mol
• Exact Mass: 534.06
• IUPAC Name: 1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCCCN/C(=N\Cc1nnc(C)n1C)NC(C)c1ccccc1Br.I
• InChI: InChI=1S/C18H27BrN6.HI/c1-5-6-11-20-18(21-12-17-24-23-14(3)25(17)4)22-13(2)15-9-7-8-10-16(15)19;/h7-10,13H,5-6,11-12H2,1-4H3,(H2,20,21,22);1H
• InChIKey: PZCPWPGSZQKSHM-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.27
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111322213) is 1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)NC(C)c1ccccc1Br.I.

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

The InChIKey is PZCPWPGSZQKSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN6.HI/c1-5-6-11-20-18(21-12-17-24-23-14(3)25(17)4)22-13(2)15-9-7-8-10-16(15)19;/h7-10,13H,5-6,11-12H2,1-4H3,(H2,20,21,22);1H.

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

1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 535.27 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111322213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).