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

C32H23N5O13S3 — CID 6912898

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

4-[[4-[4-[2-(6-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-3-oxonaphthalene-2,7-disulfonic acid (PubChem CID 6912898) has the molecular formula C32H23N5O13S3 and a molecular weight of 781.76 g/mol. Its IUPAC name is 4-[[4-[4-[2-(6-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-3-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-[2-(6-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-3-oxonaphthalene-2,7-disulfonic acid
• PubChem CID: 6912898
• Molecular Formula: C32H23N5O13S3
• Molecular Weight: 781.76 g/mol
• Exact Mass: 781.05
• IUPAC Name: 4-[[4-[4-[2-(6-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-3-oxonaphthalene-2,7-disulfonic acid
• SMILES: Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1ccc(-c3ccc(NN=C4C(=O)C(S(=O)(=O)O)=Cc5cc(S(=O)(=O)O)ccc54)c(O)c3)cc1O)C2=O
• InChI: InChI=1S/C32H23N5O13S3/c33-19-3-5-22-17(9-19)13-27(52(45,46)47)30(31(22)40)37-35-24-8-2-16(12-26(24)39)15-1-7-23(25(38)11-15)34-36-29-21-6-4-20(51(42,43)44)10-18(21)14-28(32(29)41)53(48,49)50/h1-14,34-35,38-39H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)
• InChIKey: HQYIVGSGDJHTKH-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 312.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.76
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of 4-[[4-[4-[2-(6-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-3-oxonaphthalene-2,7-disulfonic acid (CID 6912898) is 4-[[4-[4-[2-(6-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-3-oxonaphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 4-[[4-[4-[2-(6-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-3-oxonaphthalene-2,7-disulfonic acid is Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1ccc(-c3ccc(NN=C4C(=O)C(S(=O)(=O)O)=Cc5cc(S(=O)(=O)O)ccc54)c(O)c3)cc1O)C2=O.

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

The InChIKey is HQYIVGSGDJHTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5O13S3/c33-19-3-5-22-17(9-19)13-27(52(45,46)47)30(31(22)40)37-35-24-8-2-16(12-26(24)39)15-1-7-23(25(38)11-15)34-36-29-21-6-4-20(51(42,43)44)10-18(21)14-28(32(29)41)53(48,49)50/h1-14,34-35,38-39H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50).

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

4-[[4-[4-[2-(6-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-3-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 781.76 g/mol, XLogP of 3.11, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[2-(6-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-3-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 6912898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).