4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid

C30H28N4O9S2 — CID 172570615

About 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid

4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 172570615) has the molecular formula C30H28N4O9S2 and a molecular weight of 652.71 g/mol. Its IUPAC name is 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
• PubChem CID: 172570615
• Molecular Formula: C30H28N4O9S2
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.13
• IUPAC Name: 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
• SMILES: Cc1cc(-c2ccc(N3C(=O)CC(C)CC3=O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
• InChI: InChI=1S/C30H28N4O9S2/c1-15-10-26(35)34(27(36)11-15)23-9-5-19(13-17(23)3)18-4-7-21(16(2)12-18)32-33-22-8-6-20-24(44(38,39)40)14-25(45(41,42)43)29(31)28(20)30(22)37/h4-9,12-15,37H,10-11,31H2,1-3H3,(H,38,39,40)(H,41,42,43)/b33-32+
• InChIKey: CAAXUWNJAUIKGM-ULIFNZDWSA-N
• XLogP: 5.61
• TPSA: 217.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The IUPAC name of 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 172570615) is 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid is Cc1cc(-c2ccc(N3C(=O)CC(C)CC3=O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.

What is the InChIKey of 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The InChIKey is CAAXUWNJAUIKGM-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H28N4O9S2/c1-15-10-26(35)34(27(36)11-15)23-9-5-19(13-17(23)3)18-4-7-21(16(2)12-18)32-33-22-8-6-20-24(44(38,39)40)14-25(45(41,42)43)29(31)28(20)30(22)37/h4-9,12-15,37H,10-11,31H2,1-3H3,(H,38,39,40)(H,41,42,43)/b33-32+.

What are the key properties of 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?

4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 652.71 g/mol, XLogP of 5.61, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 172570615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).