4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

C33H26N6O10S2 — CID 136629003

About 4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136629003) has the molecular formula C33H26N6O10S2 and a molecular weight of 730.74 g/mol. Its IUPAC name is 4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 136629003
• Molecular Formula: C33H26N6O10S2
• Molecular Weight: 730.74 g/mol
• Exact Mass: 730.12
• IUPAC Name: 4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: COC(OC)(C(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(C#N)cc4)c(N)c3c2O)cc1)c1ccccc1
• InChI: InChI=1S/C33H26N6O10S2/c1-48-33(49-2,22-6-4-3-5-7-22)32(41)20-10-14-24(15-11-20)37-39-30-26(51(45,46)47)17-21-16-25(50(42,43)44)29(28(35)27(21)31(30)40)38-36-23-12-8-19(18-34)9-13-23/h3-17,40H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)/b38-36+,39-37+
• InChIKey: QBGUYRVQPNKQBU-NFSGFYSESA-N
• XLogP: 6.65
• TPSA: 263.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.74
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 136629003) is 4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is COC(OC)(C(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(C#N)cc4)c(N)c3c2O)cc1)c1ccccc1.

What is the InChIKey of 4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is QBGUYRVQPNKQBU-NFSGFYSESA-N. The full InChI is InChI=1S/C33H26N6O10S2/c1-48-33(49-2,22-6-4-3-5-7-22)32(41)20-10-14-24(15-11-20)37-39-30-26(51(45,46)47)17-21-16-25(50(42,43)44)29(28(35)27(21)31(30)40)38-36-23-12-8-19(18-34)9-13-23/h3-17,40H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)/b38-36+,39-37+.

What are the key properties of 4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 730.74 g/mol, XLogP of 6.65, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136629003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).