3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid

C34H26N4O12S2 — CID 136814817

About 3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid

3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid (PubChem CID 136814817) has the molecular formula C34H26N4O12S2 and a molecular weight of 746.73 g/mol. Its IUPAC name is 3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
• PubChem CID: 136814817
• Molecular Formula: C34H26N4O12S2
• Molecular Weight: 746.73 g/mol
• Exact Mass: 746.10
• IUPAC Name: 3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
• SMILES: COc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(O)c4c3O)c(OC)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(O)c2c1O
• InChI: InChI=1S/C34H26N4O12S2/c1-49-27-13-17(9-11-21(27)35-37-23-15-29(51(43,44)45)19-5-3-7-25(39)31(19)33(23)41)18-10-12-22(28(14-18)50-2)36-38-24-16-30(52(46,47)48)20-6-4-8-26(40)32(20)34(24)42/h3-16,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)/b37-35+,38-36+
• InChIKey: AEEOWGBHOQXLBS-ATXIYDNESA-N
• XLogP: 7.82
• TPSA: 257.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	746.73
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid?

The IUPAC name of 3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid (CID 136814817) is 3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid.

What is the SMILES notation for 3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid?

The canonical SMILES for 3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid is COc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(O)c4c3O)c(OC)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(O)c2c1O.

What is the InChIKey of 3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid?

The InChIKey is AEEOWGBHOQXLBS-ATXIYDNESA-N. The full InChI is InChI=1S/C34H26N4O12S2/c1-49-27-13-17(9-11-21(27)35-37-23-15-29(51(43,44)45)19-5-3-7-25(39)31(19)33(23)41)18-10-12-22(28(14-18)50-2)36-38-24-16-30(52(46,47)48)20-6-4-8-26(40)32(20)34(24)42/h3-16,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)/b37-35+,38-36+.

What are the key properties of 3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid?

3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid has a molecular weight of 746.73 g/mol, XLogP of 7.82, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 136814817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).