2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid

C24H35N5O7S — CID 90688332

About 2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid

2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid (PubChem CID 90688332) has the molecular formula C24H35N5O7S and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
• PubChem CID: 90688332
• Molecular Formula: C24H35N5O7S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.23
• IUPAC Name: 2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
• SMILES: CNCCCOCCOCCOCCCNC(=O)c1ccc(/N=N/Cc2ccccc2S(=O)(=O)O)nc1
• InChI: InChI=1S/C24H35N5O7S/c1-25-10-4-12-34-14-16-36-17-15-35-13-5-11-26-24(30)21-8-9-23(27-18-21)29-28-19-20-6-2-3-7-22(20)37(31,32)33/h2-3,6-9,18,25H,4-5,10-17,19H2,1H3,(H,26,30)(H,31,32,33)/b29-28+
• InChIKey: WADAOZRBYNOPMC-ZQHSETAFSA-N
• XLogP: 2.39
• TPSA: 160.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

The IUPAC name of 2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid (CID 90688332) is 2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

The canonical SMILES for 2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid is CNCCCOCCOCCOCCCNC(=O)c1ccc(/N=N/Cc2ccccc2S(=O)(=O)O)nc1.

What is the InChIKey of 2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

The InChIKey is WADAOZRBYNOPMC-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H35N5O7S/c1-25-10-4-12-34-14-16-36-17-15-35-13-5-11-26-24(30)21-8-9-23(27-18-21)29-28-19-20-6-2-3-7-22(20)37(31,32)33/h2-3,6-9,18,25H,4-5,10-17,19H2,1H3,(H,26,30)(H,31,32,33)/b29-28+.

What are the key properties of 2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid has a molecular weight of 537.64 g/mol, XLogP of 2.39, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 90688332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).