7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid

C39H32N6O17S4 — CID 148912942

About 7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid

7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 148912942) has the molecular formula C39H32N6O17S4 and a molecular weight of 984.98 g/mol. Its IUPAC name is 7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 148912942
• Molecular Formula: C39H32N6O17S4
• Molecular Weight: 984.98 g/mol
• Exact Mass: 984.07
• IUPAC Name: 7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: COc1cc(/N=N/c2ccc(/C=C\c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(OCCS(=O)(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3ccccc3)ccc2c1O
• InChI: InChI=1S/C39H32N6O17S4/c1-61-33-21-32(42-41-28-11-9-23(35(19-28)64(52,53)54)7-8-24-10-13-29(45(47)48)20-36(24)65(55,56)57)34(62-15-16-63(49,50)51)22-31(33)43-44-38-37(66(58,59)60)18-25-17-27(12-14-30(25)39(38)46)40-26-5-3-2-4-6-26/h2-14,17-22,40,46H,15-16H2,1H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b8-7-,42-41+,44-43+
• InChIKey: PIZJQCHQHBPIMG-QVLVLIJUSA-N
• XLogP: 8.21
• TPSA: 360.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	984.98
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 148912942) is 7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid is COc1cc(/N=N/c2ccc(/C=C\c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(OCCS(=O)(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3ccccc3)ccc2c1O.

What is the InChIKey of 7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is PIZJQCHQHBPIMG-QVLVLIJUSA-N. The full InChI is InChI=1S/C39H32N6O17S4/c1-61-33-21-32(42-41-28-11-9-23(35(19-28)64(52,53)54)7-8-24-10-13-29(45(47)48)20-36(24)65(55,56)57)34(62-15-16-63(49,50)51)22-31(33)43-44-38-37(66(58,59)60)18-25-17-27(12-14-30(25)39(38)46)40-26-5-3-2-4-6-26/h2-14,17-22,40,46H,15-16H2,1H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b8-7-,42-41+,44-43+.

What are the key properties of 7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid?

7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 984.98 g/mol, XLogP of 8.21, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 148912942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).