5-amino-3-[[4-[4-[2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

C34H28N6O11S3 — CID 71439467

About 5-amino-3-[[4-[4-[2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

5-amino-3-[[4-[4-[2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (PubChem CID 71439467) has the molecular formula C34H28N6O11S3 and a molecular weight of 792.83 g/mol. Its IUPAC name is 5-amino-3-[[4-[4-[2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-3-[[4-[4-[2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• PubChem CID: 71439467
• Molecular Formula: C34H28N6O11S3
• Molecular Weight: 792.83 g/mol
• Exact Mass: 792.10
• IUPAC Name: 5-amino-3-[[4-[4-[2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• SMILES: Cc1cc(-c2ccc(NN=C3C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(C)c2)ccc1NN=C1C(=O)c2cc(N)ccc2C=C1S(=O)(=O)O
• InChI: InChI=1S/C34H28N6O11S3/c1-16-9-18(4-7-26(16)37-39-31-28(53(46,47)48)12-20-3-6-22(35)14-24(20)33(31)41)19-5-8-27(17(2)10-19)38-40-32-29(54(49,50)51)13-21-11-23(52(43,44)45)15-25(36)30(21)34(32)42/h3-15,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)
• InChIKey: UJJUDNHYJUNKAO-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 298.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.83
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[4-[4-[2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-amino-3-[[4-[4-[2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (CID 71439467) is 5-amino-3-[[4-[4-[2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 5-amino-3-[[4-[4-[2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is Cc1cc(-c2ccc(NN=C3C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(C)c2)ccc1NN=C1C(=O)c2cc(N)ccc2C=C1S(=O)(=O)O.

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

The InChIKey is UJJUDNHYJUNKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O11S3/c1-16-9-18(4-7-26(16)37-39-31-28(53(46,47)48)12-20-3-6-22(35)14-24(20)33(31)41)19-5-8-27(17(2)10-19)38-40-32-29(54(49,50)51)13-21-11-23(52(43,44)45)15-25(36)30(21)34(32)42/h3-15,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51).

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

5-amino-3-[[4-[4-[2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 792.83 g/mol, XLogP of 4.17, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[4-[4-[2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 71439467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).