4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

C34H28N6O12S3 — CID 159048827

About 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (PubChem CID 159048827) has the molecular formula C34H28N6O12S3 and a molecular weight of 808.83 g/mol. Its IUPAC name is 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
• PubChem CID: 159048827
• Molecular Formula: C34H28N6O12S3
• Molecular Weight: 808.83 g/mol
• Exact Mass: 808.09
• IUPAC Name: 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
• SMILES: COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)ccc(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
• InChI: InChI=1S/C34H28N6O12S3/c1-16-13-17(3-8-22(16)37-39-24-10-5-19-27(53(43,44)45)12-7-21(35)30(19)33(24)41)18-4-9-23(26(14-18)52-2)38-40-25-11-6-20-28(54(46,47)48)15-29(55(49,50)51)32(36)31(20)34(25)42/h3-15,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)/b39-37+,40-38+
• InChIKey: QYDIIDVVAIUAHN-HVMBLDELSA-N
• XLogP: 7.12
• TPSA: 314.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	808.83
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

The IUPAC name of 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (CID 159048827) is 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.

What is the SMILES notation for 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

The canonical SMILES for 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)ccc(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.

What is the InChIKey of 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

The InChIKey is QYDIIDVVAIUAHN-HVMBLDELSA-N. The full InChI is InChI=1S/C34H28N6O12S3/c1-16-13-17(3-8-22(16)37-39-24-10-5-19-27(53(43,44)45)12-7-21(35)30(19)33(24)41)18-4-9-23(26(14-18)52-2)38-40-25-11-6-20-28(54(46,47)48)15-29(55(49,50)51)32(36)31(20)34(25)42/h3-15,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)/b39-37+,40-38+.

What are the key properties of 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid has a molecular weight of 808.83 g/mol, XLogP of 7.12, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 159048827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).