7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C38H28N6O8S2 — CID 136700319

About 7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 136700319) has the molecular formula C38H28N6O8S2 and a molecular weight of 760.81 g/mol. Its IUPAC name is 7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 136700319
• Molecular Formula: C38H28N6O8S2
• Molecular Weight: 760.81 g/mol
• Exact Mass: 760.14
• IUPAC Name: 7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: Nc1ccc2c(O)c(/N=N/c3ccc(-c4ccc(-c5ccc(/N=N/c6c(S(=O)(=O)O)cc7cc(N)ccc7c6O)cc5)cc4)cc3)c(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C38H28N6O8S2/c39-27-9-15-31-25(17-27)19-33(53(47,48)49)35(37(31)45)43-41-29-11-5-23(6-12-29)21-1-2-22(4-3-21)24-7-13-30(14-8-24)42-44-36-34(54(50,51)52)20-26-18-28(40)10-16-32(26)38(36)46/h1-20,45-46H,39-40H2,(H,47,48,49)(H,50,51,52)/b43-41+,44-42+
• InChIKey: XWMAFYFJWWXQNF-CHQNLTHESA-N
• XLogP: 9.23
• TPSA: 250.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	760.81
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 136700319) is 7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is Nc1ccc2c(O)c(/N=N/c3ccc(-c4ccc(-c5ccc(/N=N/c6c(S(=O)(=O)O)cc7cc(N)ccc7c6O)cc5)cc4)cc3)c(S(=O)(=O)O)cc2c1.

What is the InChIKey of 7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is XWMAFYFJWWXQNF-CHQNLTHESA-N. The full InChI is InChI=1S/C38H28N6O8S2/c39-27-9-15-31-25(17-27)19-33(53(47,48)49)35(37(31)45)43-41-29-11-5-23(6-12-29)21-1-2-22(4-3-21)24-7-13-30(14-8-24)42-44-36-34(54(50,51)52)20-26-18-28(40)10-16-32(26)38(36)46/h1-20,45-46H,39-40H2,(H,47,48,49)(H,50,51,52)/b43-41+,44-42+.

What are the key properties of 7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 760.81 g/mol, XLogP of 9.23, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 136700319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).