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

C32H24N6O16S4 — CID 6826138

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

5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (PubChem CID 6826138) has the molecular formula C32H24N6O16S4 and a molecular weight of 876.84 g/mol. Its IUPAC name is 5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• PubChem CID: 6826138
• Molecular Formula: C32H24N6O16S4
• Molecular Weight: 876.84 g/mol
• Exact Mass: 876.01
• IUPAC Name: 5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• SMILES: Nc1cc(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccc(-c3ccc(NN=C4C(=O)c5c(N)cc(S(=O)(=O)O)cc5C=C4S(=O)(=O)O)c(O)c3)cc1O)C(S(=O)(=O)O)=C2
• InChI: InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
• InChIKey: DQQCTVLDAIELJH-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 392.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.84
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (CID 6826138) is 5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is Nc1cc(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccc(-c3ccc(NN=C4C(=O)c5c(N)cc(S(=O)(=O)O)cc5C=C4S(=O)(=O)O)c(O)c3)cc1O)C(S(=O)(=O)O)=C2.

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

The InChIKey is DQQCTVLDAIELJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54).

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

5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 876.84 g/mol, XLogP of 2.21, 9 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 6826138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).