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

C34H22N4Na4O16S4 — CID 22833484

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

tetrasodium;(3E)-5-hydroxy-3-[[4-[4-[(2Z)-2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate (PubChem CID 22833484) has the molecular formula C34H22N4Na4O16S4 and a molecular weight of 962.79 g/mol. Its IUPAC name is tetrasodium;(3E)-5-hydroxy-3-[[4-[4-[(2Z)-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: tetrasodium;(3E)-5-hydroxy-3-[[4-[4-[(2Z)-2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
• PubChem CID: 22833484
• Molecular Formula: C34H22N4Na4O16S4
• Molecular Weight: 962.79 g/mol
• Exact Mass: 961.95
• IUPAC Name: tetrasodium;(3E)-5-hydroxy-3-[[4-[4-[(2Z)-2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
• SMILES: Cc1cc(-c2ccc(N/N=C3\C(=O)c4c(O)cc(S(=O)(=O)[O-])cc4C=C3S(=O)(=O)[O-])c(C)c2)ccc1N/N=C1/C(=O)c2c(O)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H26N4O16S4.4Na/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);;;;/q;4*+1/p-4/b37-31-,38-32+
• InChIKey: MXICIYTWHBPOKO-OWDRAWSXSA-J
• XLogP: -9.69
• TPSA: 352.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.79
LogP ≤ 5	-9.69
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 tetrasodium;(3E)-5-hydroxy-3-[[4-[4-[(2Z)-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 tetrasodium;(3E)-5-hydroxy-3-[[4-[4-[(2Z)-2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate (CID 22833484) is tetrasodium;(3E)-5-hydroxy-3-[[4-[4-[(2Z)-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 tetrasodium;(3E)-5-hydroxy-3-[[4-[4-[(2Z)-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 tetrasodium;(3E)-5-hydroxy-3-[[4-[4-[(2Z)-2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate is Cc1cc(-c2ccc(N/N=C3\C(=O)c4c(O)cc(S(=O)(=O)[O-])cc4C=C3S(=O)(=O)[O-])c(C)c2)ccc1N/N=C1/C(=O)c2c(O)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;(3E)-5-hydroxy-3-[[4-[4-[(2Z)-2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

The InChIKey is MXICIYTWHBPOKO-OWDRAWSXSA-J. The full InChI is InChI=1S/C34H26N4O16S4.4Na/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);;;;/q;4*+1/p-4/b37-31-,38-32+;;;;.

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

tetrasodium;(3E)-5-hydroxy-3-[[4-[4-[(2Z)-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 962.79 g/mol, XLogP of -9.69, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;(3E)-5-hydroxy-3-[[4-[4-[(2Z)-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 22833484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).