3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

C34H26N4O8S2 — CID 6848418

About 3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (PubChem CID 6848418) has the molecular formula C34H26N4O8S2 and a molecular weight of 682.74 g/mol. Its IUPAC name is 3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• PubChem CID: 6848418
• Molecular Formula: C34H26N4O8S2
• Molecular Weight: 682.74 g/mol
• Exact Mass: 682.12
• IUPAC Name: 3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• SMILES: Cc1cc(NN=C2C(=O)c3ccc(S(=O)(=O)O)cc3C=C2S(=O)(=O)O)ccc1-c1ccc(NN=C2C(=O)C=Cc3ccccc32)cc1C
• InChI: InChI=1S/C34H26N4O8S2/c1-19-15-23(35-37-32-28-6-4-3-5-21(28)7-14-30(32)39)8-11-26(19)27-12-9-24(16-20(27)2)36-38-33-31(48(44,45)46)18-22-17-25(47(41,42)43)10-13-29(22)34(33)40/h3-18,35-36H,1-2H3,(H,41,42,43)(H,44,45,46)
• InChIKey: ZWUYWBGXNHBLDG-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 191.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The IUPAC name of 3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (CID 6848418) is 3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The canonical SMILES for 3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is Cc1cc(NN=C2C(=O)c3ccc(S(=O)(=O)O)cc3C=C2S(=O)(=O)O)ccc1-c1ccc(NN=C2C(=O)C=Cc3ccccc32)cc1C.

What is the InChIKey of 3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The InChIKey is ZWUYWBGXNHBLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O8S2/c1-19-15-23(35-37-32-28-6-4-3-5-21(28)7-14-30(32)39)8-11-26(19)27-12-9-24(16-20(27)2)36-38-33-31(48(44,45)46)18-22-17-25(47(41,42)43)10-13-29(22)34(33)40/h3-18,35-36H,1-2H3,(H,41,42,43)(H,44,45,46).

What are the key properties of 3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 682.74 g/mol, XLogP of 5.52, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 6848418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).