7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid

C33H25N5O12S3 — CID 137280006

About 7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid

7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 137280006) has the molecular formula C33H25N5O12S3 and a molecular weight of 779.79 g/mol. Its IUPAC name is 7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
• PubChem CID: 137280006
• Molecular Formula: C33H25N5O12S3
• Molecular Weight: 779.79 g/mol
• Exact Mass: 779.07
• IUPAC Name: 7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
• SMILES: COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccccc4)ccc3c2O)c(O)cc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
• InChI: InChI=1S/C33H25N5O12S3/c1-50-29-17-26(28(39)16-27(29)37-35-22-8-7-18-12-23(51(41,42)43)15-30(25(18)14-22)52(44,45)46)36-38-32-31(53(47,48)49)13-19-11-21(9-10-24(19)33(32)40)34-20-5-3-2-4-6-20/h2-17,34,39-40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b37-35+,38-36+
• InChIKey: MMRBBQHJWCGOLR-ATXIYDNESA-N
• XLogP: 7.73
• TPSA: 274.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	779.79
LogP ≤ 5	7.73
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 7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The IUPAC name of 7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 137280006) is 7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccccc4)ccc3c2O)c(O)cc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.

What is the InChIKey of 7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The InChIKey is MMRBBQHJWCGOLR-ATXIYDNESA-N. The full InChI is InChI=1S/C33H25N5O12S3/c1-50-29-17-26(28(39)16-27(29)37-35-22-8-7-18-12-23(51(41,42)43)15-30(25(18)14-22)52(44,45)46)36-38-32-31(53(47,48)49)13-19-11-21(9-10-24(19)33(32)40)34-20-5-3-2-4-6-20/h2-17,34,39-40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b37-35+,38-36+.

What are the key properties of 7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 779.79 g/mol, XLogP of 7.73, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 137280006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).