7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid

C40H31N5O10S2 — CID 78407613

About 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid

7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid (PubChem CID 78407613) has the molecular formula C40H31N5O10S2 and a molecular weight of 805.85 g/mol. Its IUPAC name is 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
• PubChem CID: 78407613
• Molecular Formula: C40H31N5O10S2
• Molecular Weight: 805.85 g/mol
• Exact Mass: 805.15
• IUPAC Name: 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
• SMILES: COc1cc(-c2ccc(NN=C3C(=O)c4ccc(Nc5ccccc5)cc4C=C3S(=O)(=O)O)c(OC)c2)ccc1NN=C1C=C(S(=O)(=O)O)c2ccccc2C1=O
• InChI: InChI=1S/C40H31N5O10S2/c1-54-34-19-23(12-16-31(34)42-44-33-22-36(56(48,49)50)29-10-6-7-11-30(29)39(33)46)24-13-17-32(35(20-24)55-2)43-45-38-37(57(51,52)53)21-25-18-27(14-15-28(25)40(38)47)41-26-8-4-3-5-9-26/h3-22,41-43H,1-2H3,(H,48,49,50)(H,51,52,53)
• InChIKey: FQPDXHGLHUVXGO-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 222.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.85
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?

The IUPAC name of 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid (CID 78407613) is 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid.

What is the SMILES notation for 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?

The canonical SMILES for 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid is COc1cc(-c2ccc(NN=C3C(=O)c4ccc(Nc5ccccc5)cc4C=C3S(=O)(=O)O)c(OC)c2)ccc1NN=C1C=C(S(=O)(=O)O)c2ccccc2C1=O.

What is the InChIKey of 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?

The InChIKey is FQPDXHGLHUVXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N5O10S2/c1-54-34-19-23(12-16-31(34)42-44-33-22-36(56(48,49)50)29-10-6-7-11-30(29)39(33)46)24-13-17-32(35(20-24)55-2)43-45-38-37(57(51,52)53)21-25-18-27(14-15-28(25)40(38)47)41-26-8-4-3-5-9-26/h3-22,41-43H,1-2H3,(H,48,49,50)(H,51,52,53).

What are the key properties of 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?

7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid has a molecular weight of 805.85 g/mol, XLogP of 6.90, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid is sourced from PubChem (CID 78407613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).