1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C24H38IN5O — CID 111719744

About 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111719744) has the molecular formula C24H38IN5O and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• PubChem CID: 111719744
• Molecular Formula: C24H38IN5O
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.21
• IUPAC Name: 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCCn1c(C)cccc1=O)NCCC(C)N(C)Cc1ccccc1.I
• InChI: InChI=1S/C24H37N5O.HI/c1-20(28(4)19-22-12-6-5-7-13-22)15-17-27-24(25-3)26-16-8-9-18-29-21(2)11-10-14-23(29)30;/h5-7,10-14,20H,8-9,15-19H2,1-4H3,(H2,25,26,27);1H
• InChIKey: QLGLIDNQBJAHHF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 61.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	3.63
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-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111719744) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is C/N=C(/NCCCCn1c(C)cccc1=O)NCCC(C)N(C)Cc1ccccc1.I.

What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The InChIKey is QLGLIDNQBJAHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O.HI/c1-20(28(4)19-22-12-6-5-7-13-22)15-17-27-24(25-3)26-16-8-9-18-29-21(2)11-10-14-23(29)30;/h5-7,10-14,20H,8-9,15-19H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 539.51 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111719744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).