2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

C24H27IN4O — CID 111721412

About 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (PubChem CID 111721412) has the molecular formula C24H27IN4O and a molecular weight of 514.41 g/mol. Its IUPAC name is 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
• PubChem CID: 111721412
• Molecular Formula: C24H27IN4O
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.12
• IUPAC Name: 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
• SMILES: I.N/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C24H26N4O.HI/c25-24(27-22-9-5-7-20-6-1-2-8-21(20)22)26-16-18-11-13-19(14-12-18)17-28-15-4-3-10-23(28)29;/h3-5,7,9-15H,1-2,6,8,16-17H2,(H3,25,26,27);1H
• InChIKey: FKOODZUPZKYJGO-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 72.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The IUPAC name of 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (CID 111721412) is 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is I.N/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)Nc1cccc2c1CCCC2.

What is the InChIKey of 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The InChIKey is FKOODZUPZKYJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O.HI/c25-24(27-22-9-5-7-20-6-1-2-8-21(20)22)26-16-18-11-13-19(14-12-18)17-28-15-4-3-10-23(28)29;/h3-5,7,9-15H,1-2,6,8,16-17H2,(H3,25,26,27);1H.

What are the key properties of 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111721412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).