1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid

C27H21N3O5S — CID 15918691

About 1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 15918691) has the molecular formula C27H21N3O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
• PubChem CID: 15918691
• Molecular Formula: C27H21N3O5S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.12
• IUPAC Name: 1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
• SMILES: Nc1ccc(Cc2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1
• InChI: InChI=1S/C27H21N3O5S/c28-17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)30-21-14-22(36(33,34)35)25(29)24-23(21)26(31)19-3-1-2-4-20(19)27(24)32/h1-12,14,30H,13,28-29H2,(H,33,34,35)
• InChIKey: BQAGPJNWXSERCJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 152.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', '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 1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid?

The IUPAC name of 1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 15918691) is 1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid.

What is the SMILES notation for 1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid?

The canonical SMILES for 1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid is Nc1ccc(Cc2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1.

What is the InChIKey of 1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid?

The InChIKey is BQAGPJNWXSERCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5S/c28-17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)30-21-14-22(36(33,34)35)25(29)24-23(21)26(31)19-3-1-2-4-20(19)27(24)32/h1-12,14,30H,13,28-29H2,(H,33,34,35).

What are the key properties of 1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid?

1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 499.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 15918691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).