3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid

C30H32N2O8S2 — CID 101256759

About 3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid

3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid (PubChem CID 101256759) has the molecular formula C30H32N2O8S2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
• PubChem CID: 101256759
• Molecular Formula: C30H32N2O8S2
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.16
• IUPAC Name: 3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
• SMILES: Nc1ccc(-c2ccc(-c3ccc(-c4ccc(N)cc4)cc3OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)cc1
• InChI: InChI=1S/C30H32N2O8S2/c31-25-9-3-21(4-10-25)23-7-13-27(29(19-23)39-15-1-17-41(33,34)35)28-14-8-24(22-5-11-26(32)12-6-22)20-30(28)40-16-2-18-42(36,37)38/h3-14,19-20H,1-2,15-18,31-32H2,(H,33,34,35)(H,36,37,38)
• InChIKey: YEFOSLDNJBJGKL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 179.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid (CID 101256759) is 3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid is Nc1ccc(-c2ccc(-c3ccc(-c4ccc(N)cc4)cc3OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)cc1.

What is the InChIKey of 3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?

The InChIKey is YEFOSLDNJBJGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8S2/c31-25-9-3-21(4-10-25)23-7-13-27(29(19-23)39-15-1-17-41(33,34)35)28-14-8-24(22-5-11-26(32)12-6-22)20-30(28)40-16-2-18-42(36,37)38/h3-14,19-20H,1-2,15-18,31-32H2,(H,33,34,35)(H,36,37,38).

What are the key properties of 3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?

3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 612.73 g/mol, XLogP of 5.17, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 101256759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).