8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid

C22H19N3O7S2 — CID 21115740

IUPAC8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid
SMILESCC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3cc4cccc(S(=O)(=O)O)c4cc23)cc1
InChIInChI=1S/C22H19N3O7S2/c1-12(26)24-14-5-7-15(8-6-14)25-19-11-21(34(30,31)32)22(23)18-9-13-3-2-4-20(33(27,28)29)16(13)10-17(18)19/h2-11,25H,23H2,1H3,(H,24,26)(H,27,28,29)(H,30,31,32)
InChIKeyZTXONKZHFZMQNZ-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.77
Rot. Bonds5

About 8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid

8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid (PubChem CID 21115740) has the molecular formula C22H19N3O7S2 and a molecular weight of 501.54 g/mol. Its IUPAC name is 8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid.

Molecular Properties

Compound Name8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid
PubChem CID21115740
Molecular FormulaC22H19N3O7S2
Molecular Weight501.54 g/mol
Exact Mass501.07
IUPAC Name8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid
SMILESCC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3cc4cccc(S(=O)(=O)O)c4cc23)cc1
InChIInChI=1S/C22H19N3O7S2/c1-12(26)24-14-5-7-15(8-6-14)25-19-11-21(34(30,31)32)22(23)18-9-13-3-2-4-20(33(27,28)29)16(13)10-17(18)19/h2-11,25H,23H2,1H3,(H,24,26)(H,27,28,29)(H,30,31,32)
InChIKeyZTXONKZHFZMQNZ-UHFFFAOYSA-N
XLogP3.77
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid?
The IUPAC name of 8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid (CID 21115740) is 8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid.
What is the SMILES notation for 8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid?
The canonical SMILES for 8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid is CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3cc4cccc(S(=O)(=O)O)c4cc23)cc1.
What is the InChIKey of 8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid?
The InChIKey is ZTXONKZHFZMQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7S2/c1-12(26)24-14-5-7-15(8-6-14)25-19-11-21(34(30,31)32)22(23)18-9-13-3-2-4-20(33(27,28)29)16(13)10-17(18)19/h2-11,25H,23H2,1H3,(H,24,26)(H,27,28,29)(H,30,31,32).
What are the key properties of 8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid?
8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid has a molecular weight of 501.54 g/mol, XLogP of 3.77, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetamidoanilino)-5-aminoanthracene-1,6-disulfonic acid is sourced from PubChem (CID 21115740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).