5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

C34H26N4O16S4 — CID 6797760

About 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (PubChem CID 6797760) has the molecular formula C34H26N4O16S4 and a molecular weight of 874.86 g/mol. Its IUPAC name is 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• PubChem CID: 6797760
• Molecular Formula: C34H26N4O16S4
• Molecular Weight: 874.86 g/mol
• Exact Mass: 874.02
• IUPAC Name: 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• SMILES: Cc1cc(-c2ccc(NN=C3C(=O)c4c(O)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(C)c2)ccc1NN=C1C(=O)c2c(O)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O
• InChI: InChI=1S/C34H26N4O16S4/c1-15-7-17(3-5-23(15)35-37-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-25(39)29(19)33(31)41)18-4-6-24(16(2)8-18)36-38-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-26(40)30(20)34(32)42/h3-14,35-36,39-40H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
• InChIKey: CVEJQDPXSJCQJC-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 340.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.86
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (CID 6797760) is 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is Cc1cc(-c2ccc(NN=C3C(=O)c4c(O)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(C)c2)ccc1NN=C1C(=O)c2c(O)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O.

What is the InChIKey of 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The InChIKey is CVEJQDPXSJCQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O16S4/c1-15-7-17(3-5-23(15)35-37-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-25(39)29(19)33(31)41)18-4-6-24(16(2)8-18)36-38-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-26(40)30(20)34(32)42/h3-14,35-36,39-40H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54).

What are the key properties of 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 874.86 g/mol, XLogP of 3.66, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 6797760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).