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

C26H35IN6O — CID 109389372

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 109389372) has the molecular formula C26H35IN6O and a molecular weight of 574.51 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 109389372
• Molecular Formula: C26H35IN6O
• Molecular Weight: 574.51 g/mol
• Exact Mass: 574.19
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
• SMILES: Cc1nnc(C/N=C(\NCC2CCCO2)NCC(Cc2ccccc2)c2ccccc2)n1C.I
• InChI: InChI=1S/C26H34N6O.HI/c1-20-30-31-25(32(20)2)19-29-26(28-18-24-14-9-15-33-24)27-17-23(22-12-7-4-8-13-22)16-21-10-5-3-6-11-21;/h3-8,10-13,23-24H,9,14-19H2,1-2H3,(H2,27,28,29);1H
• InChIKey: LUCXRBMBKVYGSI-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	3.98
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 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 109389372) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is Cc1nnc(C/N=C(\NCC2CCCO2)NCC(Cc2ccccc2)c2ccccc2)n1C.I.

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

The InChIKey is LUCXRBMBKVYGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O.HI/c1-20-30-31-25(32(20)2)19-29-26(28-18-24-14-9-15-33-24)27-17-23(22-12-7-4-8-13-22)16-21-10-5-3-6-11-21;/h3-8,10-13,23-24H,9,14-19H2,1-2H3,(H2,27,28,29);1H.

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 574.51 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 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-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109389372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).