1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid

C21H17N3O8S2 — CID 54435964

About 1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid

1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid (PubChem CID 54435964) has the molecular formula C21H17N3O8S2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid
• PubChem CID: 54435964
• Molecular Formula: C21H17N3O8S2
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.05
• IUPAC Name: 1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid
• SMILES: NCc1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccc(S(=O)(=O)O)cc2C3=O)c1
• InChI: InChI=1S/C21H17N3O8S2/c22-9-10-2-1-3-11(6-10)24-15-8-16(34(30,31)32)19(23)18-17(15)20(25)13-5-4-12(33(27,28)29)7-14(13)21(18)26/h1-8,24H,9,22-23H2,(H,27,28,29)(H,30,31,32)
• InChIKey: WKSWALGZSJCCNU-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 206.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid?

The IUPAC name of 1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid (CID 54435964) is 1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid.

What is the SMILES notation for 1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid?

The canonical SMILES for 1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid is NCc1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccc(S(=O)(=O)O)cc2C3=O)c1.

What is the InChIKey of 1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid?

The InChIKey is WKSWALGZSJCCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O8S2/c22-9-10-2-1-3-11(6-10)24-15-8-16(34(30,31)32)19(23)18-17(15)20(25)13-5-4-12(33(27,28)29)7-14(13)21(18)26/h1-8,24H,9,22-23H2,(H,27,28,29)(H,30,31,32).

What are the key properties of 1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid?

1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid has a molecular weight of 503.51 g/mol, XLogP of 1.74, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid is sourced from PubChem (CID 54435964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).