2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid

C41H30N8O14S2 — CID 6336712

About 2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid

2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid (PubChem CID 6336712) has the molecular formula C41H30N8O14S2 and a molecular weight of 922.87 g/mol. Its IUPAC name is 2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
• PubChem CID: 6336712
• Molecular Formula: C41H30N8O14S2
• Molecular Weight: 922.87 g/mol
• Exact Mass: 922.13
• IUPAC Name: 2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
• SMILES: COc1cc(-c2ccc(N/N=C3\C(=O)C=Cc4cc(S(=O)(=O)O)ccc43)c(OC)c2)ccc1N/N=C1/C(=O)c2ccc(N)c(/N=N/c3ccc([N+](=O)[O-])cc3C(=O)O)c2C=C1S(=O)(=O)O
• InChI: InChI=1S/C41H30N8O14S2/c1-62-34-16-20(3-11-31(34)44-47-38-25-8-7-24(64(56,57)58)15-22(25)5-14-33(38)50)21-4-12-32(35(17-21)63-2)45-48-39-36(65(59,60)61)19-27-26(40(39)51)9-10-29(42)37(27)46-43-30-13-6-23(49(54)55)18-28(30)41(52)53/h3-19,44-45H,42H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61)/b46-43+,47-38-,48-39+
• InChIKey: ULVSDDNQXKMMIY-ISKBRWSXSA-N
• XLogP: 6.53
• TPSA: 341.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	922.87
LogP ≤ 5	6.53
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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid?

The IUPAC name of 2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid (CID 6336712) is 2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid.

What is the SMILES notation for 2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid?

The canonical SMILES for 2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid is COc1cc(-c2ccc(N/N=C3\C(=O)C=Cc4cc(S(=O)(=O)O)ccc43)c(OC)c2)ccc1N/N=C1/C(=O)c2ccc(N)c(/N=N/c3ccc([N+](=O)[O-])cc3C(=O)O)c2C=C1S(=O)(=O)O.

What is the InChIKey of 2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid?

The InChIKey is ULVSDDNQXKMMIY-ISKBRWSXSA-N. The full InChI is InChI=1S/C41H30N8O14S2/c1-62-34-16-20(3-11-31(34)44-47-38-25-8-7-24(64(56,57)58)15-22(25)5-14-33(38)50)21-4-12-32(35(17-21)63-2)45-48-39-36(65(59,60)61)19-27-26(40(39)51)9-10-29(42)37(27)46-43-30-13-6-23(49(54)55)18-28(30)41(52)53/h3-19,44-45H,42H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61)/b46-43+,47-38-,48-39+.

What are the key properties of 2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid?

2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid has a molecular weight of 922.87 g/mol, XLogP of 6.53, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid is sourced from PubChem (CID 6336712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).