2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid

C30H23N5O13S3 — CID 135597721

About 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid

2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid (PubChem CID 135597721) has the molecular formula C30H23N5O13S3 and a molecular weight of 757.74 g/mol. Its IUPAC name is 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid
• PubChem CID: 135597721
• Molecular Formula: C30H23N5O13S3
• Molecular Weight: 757.74 g/mol
• Exact Mass: 757.05
• IUPAC Name: 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid
• SMILES: C/C(O)=C(\N=N\c1cc(S(=O)(=O)O)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C30H23N5O13S3/c1-14(36)27(30(39)32-15-7-3-2-4-8-15)35-34-19-12-21(49(40,41)42)18(11-22(19)50(43,44)45)33-20-13-23(51(46,47)48)26(31)25-24(20)28(37)16-9-5-6-10-17(16)29(25)38/h2-13,33,36H,31H2,1H3,(H,32,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b27-14+,35-34+
• InChIKey: QVRAGAGCVMNXOD-NRGQBOEKSA-N
• XLogP: 4.04
• TPSA: 309.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.74
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid?

The IUPAC name of 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid (CID 135597721) is 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid.

What is the SMILES notation for 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid?

The canonical SMILES for 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid is C/C(O)=C(\N=N\c1cc(S(=O)(=O)O)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)O)C(=O)Nc1ccccc1.

What is the InChIKey of 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid?

The InChIKey is QVRAGAGCVMNXOD-NRGQBOEKSA-N. The full InChI is InChI=1S/C30H23N5O13S3/c1-14(36)27(30(39)32-15-7-3-2-4-8-15)35-34-19-12-21(49(40,41)42)18(11-22(19)50(43,44)45)33-20-13-23(51(46,47)48)26(31)25-24(20)28(37)16-9-5-6-10-17(16)29(25)38/h2-13,33,36H,31H2,1H3,(H,32,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b27-14+,35-34+.

What are the key properties of 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid?

2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 757.74 g/mol, XLogP of 4.04, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 135597721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).