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

C38H36N6O10S2 — CID 135921024

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

6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 135921024) has the molecular formula C38H36N6O10S2 and a molecular weight of 800.87 g/mol. Its IUPAC name is 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 135921024
• Molecular Formula: C38H36N6O10S2
• Molecular Weight: 800.87 g/mol
• Exact Mass: 800.19
• IUPAC Name: 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: CCCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4ccc(N)cc4c3O)c(OCCC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2ccc(N)cc2c1O
• InChI: InChI=1S/C38H36N6O10S2/c1-3-13-53-31-15-21(7-11-29(31)41-43-35-33(55(47,48)49)17-23-5-9-25(39)19-27(23)37(35)45)22-8-12-30(32(16-22)54-14-4-2)42-44-36-34(56(50,51)52)18-24-6-10-26(40)20-28(24)38(36)46/h5-12,15-20,45-46H,3-4,13-14,39-40H2,1-2H3,(H,47,48,49)(H,50,51,52)/b43-41+,44-42+
• InChIKey: XRLYZIDDGZABKR-CHQNLTHESA-N
• XLogP: 9.14
• TPSA: 269.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	800.87
LogP ≤ 5	9.14
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': '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 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 135921024) is 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

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

The canonical SMILES for 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is CCCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4ccc(N)cc4c3O)c(OCCC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2ccc(N)cc2c1O.

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

The InChIKey is XRLYZIDDGZABKR-CHQNLTHESA-N. The full InChI is InChI=1S/C38H36N6O10S2/c1-3-13-53-31-15-21(7-11-29(31)41-43-35-33(55(47,48)49)17-23-5-9-25(39)19-27(23)37(35)45)22-8-12-30(32(16-22)54-14-4-2)42-44-36-34(56(50,51)52)18-24-6-10-26(40)20-28(24)38(36)46/h5-12,15-20,45-46H,3-4,13-14,39-40H2,1-2H3,(H,47,48,49)(H,50,51,52)/b43-41+,44-42+.

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

6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 800.87 g/mol, XLogP of 9.14, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 135921024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).