1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane

C28H25N3O5S — CID 158180763

About 1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane

1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane (PubChem CID 158180763) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is 1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane.

Molecular Properties

• Compound Name: 1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane
• PubChem CID: 158180763
• Molecular Formula: C28H25N3O5S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.15
• IUPAC Name: 1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane
• SMILES: C.Nc1c(S(=O)(=O)O)cc(Nc2cccc(NCc3ccccc3)c2)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C27H21N3O5S.CH4/c28-25-22(36(33,34)35)14-21(23-24(25)27(32)20-12-5-4-11-19(20)26(23)31)30-18-10-6-9-17(13-18)29-15-16-7-2-1-3-8-16;/h1-14,29-30H,15,28H2,(H,33,34,35);1H4
• InChIKey: FYOGCYSQBHPELZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 138.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	5.28
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': '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-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane?

The IUPAC name of 1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane (CID 158180763) is 1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane.

What is the SMILES notation for 1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane?

The canonical SMILES for 1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane is C.Nc1c(S(=O)(=O)O)cc(Nc2cccc(NCc3ccccc3)c2)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of 1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane?

The InChIKey is FYOGCYSQBHPELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5S.CH4/c28-25-22(36(33,34)35)14-21(23-24(25)27(32)20-12-5-4-11-19(20)26(23)31)30-18-10-6-9-17(13-18)29-15-16-7-2-1-3-8-16;/h1-14,29-30H,15,28H2,(H,33,34,35);1H4.

What are the key properties of 1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane?

1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane has a molecular weight of 515.59 g/mol, XLogP of 5.28, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane is sourced from PubChem (CID 158180763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).