N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

C22H31IN6O — CID 111541613

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (PubChem CID 111541613) has the molecular formula C22H31IN6O and a molecular weight of 522.44 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
• PubChem CID: 111541613
• Molecular Formula: C22H31IN6O
• Molecular Weight: 522.44 g/mol
• Exact Mass: 522.16
• IUPAC Name: N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
• SMILES: Cc1nnc(C/N=C(\NCC2CCCO2)N2CC=C(c3ccccc3)CC2)n1C.I
• InChI: InChI=1S/C22H30N6O.HI/c1-17-25-26-21(27(17)2)16-24-22(23-15-20-9-6-14-29-20)28-12-10-19(11-13-28)18-7-4-3-5-8-18;/h3-5,7-8,10,20H,6,9,11-16H2,1-2H3,(H,23,24);1H
• InChIKey: OFLSJMGABQTTGL-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
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 N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (CID 111541613) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is Cc1nnc(C/N=C(\NCC2CCCO2)N2CC=C(c3ccccc3)CC2)n1C.I.

What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?

The InChIKey is OFLSJMGABQTTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.HI/c1-17-25-26-21(27(17)2)16-24-22(23-15-20-9-6-14-29-20)28-12-10-19(11-13-28)18-7-4-3-5-8-18;/h3-5,7-8,10,20H,6,9,11-16H2,1-2H3,(H,23,24);1H.

What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111541613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).