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

C27H33N7O5S — CID 59643813

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

2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 59643813) has the molecular formula C27H33N7O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• PubChem CID: 59643813
• Molecular Formula: C27H33N7O5S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.23
• IUPAC Name: 2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• SMILES: CN(CCCCNC(=O)c1cccnc1)CCCNC(=O)c1ccc(NN=Cc2ccccc2S(=O)(=O)O)nc1
• InChI: InChI=1S/C27H33N7O5S/c1-34(16-5-4-14-29-26(35)22-9-6-13-28-18-22)17-7-15-30-27(36)23-11-12-25(31-19-23)33-32-20-21-8-2-3-10-24(21)40(37,38)39/h2-3,6,8-13,18-20H,4-5,7,14-17H2,1H3,(H,29,35)(H,30,36)(H,31,33)(H,37,38,39)
• InChIKey: HNSXKVMPSMVQHB-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 165.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
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-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The IUPAC name of 2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 59643813) is 2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

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

The canonical SMILES for 2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CN(CCCCNC(=O)c1cccnc1)CCCNC(=O)c1ccc(NN=Cc2ccccc2S(=O)(=O)O)nc1.

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

The InChIKey is HNSXKVMPSMVQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O5S/c1-34(16-5-4-14-29-26(35)22-9-6-13-28-18-22)17-7-15-30-27(36)23-11-12-25(31-19-23)33-32-20-21-8-2-3-10-24(21)40(37,38)39/h2-3,6,8-13,18-20H,4-5,7,14-17H2,1H3,(H,29,35)(H,30,36)(H,31,33)(H,37,38,39).

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

2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 567.67 g/mol, XLogP of 2.43, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 59643813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).