2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C26H31N7O5S — CID 11753224

About 2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 11753224) has the molecular formula C26H31N7O5S and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• PubChem CID: 11753224
• Molecular Formula: C26H31N7O5S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.21
• IUPAC Name: 2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• SMILES: O=C(NCCCCNCCCNC(=O)c1ccc(N/N=C\c2ccccc2S(=O)(=O)O)nc1)c1cccnc1
• InChI: InChI=1S/C26H31N7O5S/c34-25(21-8-5-13-28-17-21)29-15-4-3-12-27-14-6-16-30-26(35)22-10-11-24(31-18-22)33-32-19-20-7-1-2-9-23(20)39(36,37)38/h1-2,5,7-11,13,17-19,27H,3-4,6,12,14-16H2,(H,29,34)(H,30,35)(H,31,33)(H,36,37,38)/b32-19-
• InChIKey: LSUVIGFDNLDLIT-MZFJOGFUSA-N
• XLogP: 2.09
• TPSA: 174.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The IUPAC name of 2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 11753224) is 2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

What is the SMILES notation for 2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The canonical SMILES for 2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is O=C(NCCCCNCCCNC(=O)c1ccc(N/N=C\c2ccccc2S(=O)(=O)O)nc1)c1cccnc1.

What is the InChIKey of 2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The InChIKey is LSUVIGFDNLDLIT-MZFJOGFUSA-N. The full InChI is InChI=1S/C26H31N7O5S/c34-25(21-8-5-13-28-17-21)29-15-4-3-12-27-14-6-16-30-26(35)22-10-11-24(31-18-22)33-32-19-20-7-1-2-9-23(20)39(36,37)38/h1-2,5,7-11,13,17-19,27H,3-4,6,12,14-16H2,(H,29,34)(H,30,35)(H,31,33)(H,36,37,38)/b32-19-.

What are the key properties of 2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 553.65 g/mol, XLogP of 2.09, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 11753224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).