2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid

C21H15N3O10S2 — CID 19091638

About 2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid

2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid (PubChem CID 19091638) has the molecular formula C21H15N3O10S2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid
• PubChem CID: 19091638
• Molecular Formula: C21H15N3O10S2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.02
• IUPAC Name: 2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid
• SMILES: Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2c(cccc2S(=O)(=O)O)C3=O)cc1C(=O)O
• InChI: InChI=1S/C21H15N3O10S2/c22-11-5-4-8(6-10(11)21(27)28)24-12-7-14(36(32,33)34)18(23)17-16(12)20(26)15-9(19(17)25)2-1-3-13(15)35(29,30)31/h1-7,24H,22-23H2,(H,27,28)(H,29,30,31)(H,32,33,34)
• InChIKey: SKQMUKIJPUOECT-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 244.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid?

The IUPAC name of 2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid (CID 19091638) is 2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid.

What is the SMILES notation for 2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid?

The canonical SMILES for 2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid is Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2c(cccc2S(=O)(=O)O)C3=O)cc1C(=O)O.

What is the InChIKey of 2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid?

The InChIKey is SKQMUKIJPUOECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O10S2/c22-11-5-4-8(6-10(11)21(27)28)24-12-7-14(36(32,33)34)18(23)17-16(12)20(26)15-9(19(17)25)2-1-3-13(15)35(29,30)31/h1-7,24H,22-23H2,(H,27,28)(H,29,30,31)(H,32,33,34).

What are the key properties of 2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid?

2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid has a molecular weight of 533.50 g/mol, XLogP of 1.56, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid is sourced from PubChem (CID 19091638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).