3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid

C34H27N5O12S3 — CID 137142815

About 3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 137142815) has the molecular formula C34H27N5O12S3 and a molecular weight of 793.81 g/mol. Its IUPAC name is 3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 137142815
• Molecular Formula: C34H27N5O12S3
• Molecular Weight: 793.81 g/mol
• Exact Mass: 793.08
• IUPAC Name: 3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccccc4)ccc3c2O)c(OC)cc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
• InChI: InChI=1S/C34H27N5O12S3/c1-50-28-18-27(38-39-33-32(54(47,48)49)14-19-13-21(11-12-23(19)34(33)40)35-20-7-4-3-5-8-20)29(51-2)17-26(28)37-36-22-15-25-24(31(16-22)53(44,45)46)9-6-10-30(25)52(41,42)43/h3-18,35,40H,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b37-36+,39-38+
• InChIKey: QAPLBNSGHVRTRM-DVQJGIKISA-N
• XLogP: 8.03
• TPSA: 263.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.81
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	5
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-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 137142815) is 3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccccc4)ccc3c2O)c(OC)cc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1.

What is the InChIKey of 3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is QAPLBNSGHVRTRM-DVQJGIKISA-N. The full InChI is InChI=1S/C34H27N5O12S3/c1-50-28-18-27(38-39-33-32(54(47,48)49)14-19-13-21(11-12-23(19)34(33)40)35-20-7-4-3-5-8-20)29(51-2)17-26(28)37-36-22-15-25-24(31(16-22)53(44,45)46)9-6-10-30(25)52(41,42)43/h3-18,35,40H,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b37-36+,39-38+.

What are the key properties of 3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 793.81 g/mol, XLogP of 8.03, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 137142815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).