5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid

C33H28N8O8S2 — CID 88853433

IUPAC5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid
SMILESCc1cc(/N=N/c2cc(C)c(/N=N/c3ccc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)c(C(=O)O)c3)cc2C)c(C)cc1N
InChIInChI=1S/C33H28N8O8S2/c1-16-10-27(17(2)9-25(16)34)37-38-29-12-18(3)28(11-19(29)4)36-35-20-5-8-30(24(13-20)33(42)43)41-39-26-7-6-22-23(32(26)40-41)14-21(50(44,45)46)15-31(22)51(47,48)49/h5-15H,34H2,1-4H3,(H,42,43)(H,44,45,46)(H,47,48,49)/b36-35+,38-37+
InChIKeyYVYYYYKXKDYJLS-JKWOPUAESA-N
MW728.77 g/mol
LogP7.41
Rot. Bonds8

About 5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid

5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid (PubChem CID 88853433) has the molecular formula C33H28N8O8S2 and a molecular weight of 728.77 g/mol. Its IUPAC name is 5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid.

Molecular Properties

Compound Name5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid
PubChem CID88853433
Molecular FormulaC33H28N8O8S2
Molecular Weight728.77 g/mol
Exact Mass728.15
IUPAC Name5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid
SMILESCc1cc(/N=N/c2cc(C)c(/N=N/c3ccc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)c(C(=O)O)c3)cc2C)c(C)cc1N
InChIInChI=1S/C33H28N8O8S2/c1-16-10-27(17(2)9-25(16)34)37-38-29-12-18(3)28(11-19(29)4)36-35-20-5-8-30(24(13-20)33(42)43)41-39-26-7-6-22-23(32(26)40-41)14-21(50(44,45)46)15-31(22)51(47,48)49/h5-15H,34H2,1-4H3,(H,42,43)(H,44,45,46)(H,47,48,49)/b36-35+,38-37+
InChIKeyYVYYYYKXKDYJLS-JKWOPUAESA-N
XLogP7.41
TPSA252.21 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.77
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid?
The IUPAC name of 5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid (CID 88853433) is 5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid.
What is the SMILES notation for 5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid?
The canonical SMILES for 5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid is Cc1cc(/N=N/c2cc(C)c(/N=N/c3ccc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)c(C(=O)O)c3)cc2C)c(C)cc1N.
What is the InChIKey of 5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid?
The InChIKey is YVYYYYKXKDYJLS-JKWOPUAESA-N. The full InChI is InChI=1S/C33H28N8O8S2/c1-16-10-27(17(2)9-25(16)34)37-38-29-12-18(3)28(11-19(29)4)36-35-20-5-8-30(24(13-20)33(42)43)41-39-26-7-6-22-23(32(26)40-41)14-21(50(44,45)46)15-31(22)51(47,48)49/h5-15H,34H2,1-4H3,(H,42,43)(H,44,45,46)(H,47,48,49)/b36-35+,38-37+.
What are the key properties of 5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid?
5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid has a molecular weight of 728.77 g/mol, XLogP of 7.41, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-(6,8-disulfobenzo[e]benzotriazol-2-yl)benzoic acid is sourced from PubChem (CID 88853433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).