4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid

C34H26N4O12S3 — CID 136714849

About 4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid

4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid (PubChem CID 136714849) has the molecular formula C34H26N4O12S3 and a molecular weight of 778.80 g/mol. Its IUPAC name is 4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid
• PubChem CID: 136714849
• Molecular Formula: C34H26N4O12S3
• Molecular Weight: 778.80 g/mol
• Exact Mass: 778.07
• IUPAC Name: 4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid
• SMILES: CCOc1cc(-c2ccc(/N=N/c3c(O)c(S(=O)(=O)O)cc4ccc(S(=O)(=O)O)cc34)cc2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O
• InChI: InChI=1S/C34H26N4O12S3/c1-2-50-29-15-20(10-14-27(29)36-37-28-18-30(52(44,45)46)24-5-3-4-6-25(24)33(28)39)19-7-11-22(12-8-19)35-38-32-26-17-23(51(41,42)43)13-9-21(26)16-31(34(32)40)53(47,48)49/h3-18,39-40H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b37-36+,38-35+
• InChIKey: FAGTUYSSDXAWJH-UIEKNABSSA-N
• XLogP: 8.04
• TPSA: 262.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.80
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid?

The IUPAC name of 4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid (CID 136714849) is 4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid.

What is the SMILES notation for 4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid?

The canonical SMILES for 4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid is CCOc1cc(-c2ccc(/N=N/c3c(O)c(S(=O)(=O)O)cc4ccc(S(=O)(=O)O)cc34)cc2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O.

What is the InChIKey of 4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid?

The InChIKey is FAGTUYSSDXAWJH-UIEKNABSSA-N. The full InChI is InChI=1S/C34H26N4O12S3/c1-2-50-29-15-20(10-14-27(29)36-37-28-18-30(52(44,45)46)24-5-3-4-6-25(24)33(28)39)19-7-11-22(12-8-19)35-38-32-26-17-23(51(41,42)43)13-9-21(26)16-31(34(32)40)53(47,48)49/h3-18,39-40H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b37-36+,38-35+.

What are the key properties of 4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid?

4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid has a molecular weight of 778.80 g/mol, XLogP of 8.04, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid is sourced from PubChem (CID 136714849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).