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

C34H22N4O16S4-4 — CID 6797759

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

5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate (PubChem CID 6797759) has the molecular formula C34H22N4O16S4-4 and a molecular weight of 870.83 g/mol. Its IUPAC name is 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
• PubChem CID: 6797759
• Molecular Formula: C34H22N4O16S4-4
• Molecular Weight: 870.83 g/mol
• Exact Mass: 869.99
• IUPAC Name: 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
• 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)/p-4
• InChIKey: CVEJQDPXSJCQJC-UHFFFAOYSA-J
• XLogP: 2.29
• TPSA: 352.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.83
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

The IUPAC name of 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate (CID 6797759) is 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate.

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

The canonical SMILES for 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate 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-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

The InChIKey is CVEJQDPXSJCQJC-UHFFFAOYSA-J. 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)/p-4.

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

5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate has a molecular weight of 870.83 g/mol, XLogP of 2.29, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate is sourced from PubChem (CID 6797759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).