7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

C28H23N5O14S4 — CID 135979741

About 7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (PubChem CID 135979741) has the molecular formula C28H23N5O14S4 and a molecular weight of 781.78 g/mol. Its IUPAC name is 7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
• PubChem CID: 135979741
• Molecular Formula: C28H23N5O14S4
• Molecular Weight: 781.78 g/mol
• Exact Mass: 781.01
• IUPAC Name: 7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
• SMILES: O=S(=O)(O)CCNc1ccc2cc(SOOO)c(/N=N/c3ccc(/N=N/c4ccc5cc(SOOO)cc(S(=O)(=O)O)c5c4)cc3O)c(O)c2c1
• InChI: InChI=1S/C28H23N5O14S4/c34-24-13-19(31-30-18-4-2-15-9-20(48-46-44-36)14-26(21(15)12-18)51(41,42)43)5-6-23(24)32-33-27-25(49-47-45-37)10-16-1-3-17(11-22(16)28(27)35)29-7-8-50(38,39)40/h1-6,9-14,29,34-37H,7-8H2,(H,38,39,40)(H,41,42,43)/b31-30+,33-32+
• InChIKey: MSFOWOUHEJAAGZ-CJQWSLHQSA-N
• XLogP: 7.64
• TPSA: 288.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	781.78
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?

The IUPAC name of 7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (CID 135979741) is 7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.

What is the SMILES notation for 7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?

The canonical SMILES for 7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is O=S(=O)(O)CCNc1ccc2cc(SOOO)c(/N=N/c3ccc(/N=N/c4ccc5cc(SOOO)cc(S(=O)(=O)O)c5c4)cc3O)c(O)c2c1.

What is the InChIKey of 7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?

The InChIKey is MSFOWOUHEJAAGZ-CJQWSLHQSA-N. The full InChI is InChI=1S/C28H23N5O14S4/c34-24-13-19(31-30-18-4-2-15-9-20(48-46-44-36)14-26(21(15)12-18)51(41,42)43)5-6-23(24)32-33-27-25(49-47-45-37)10-16-1-3-17(11-22(16)28(27)35)29-7-8-50(38,39)40/h1-6,9-14,29,34-37H,7-8H2,(H,38,39,40)(H,41,42,43)/b31-30+,33-32+.

What are the key properties of 7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?

7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid has a molecular weight of 781.78 g/mol, XLogP of 7.64, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 135979741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).