1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid

C25H18N4O8S2 — CID 25123503

IUPAC1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3ccncc3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H18N4O8S2/c26-23-20(39(35,36)37)12-18(21-22(23)25(31)16-4-2-1-3-15(16)24(21)30)29-14-5-6-17(19(11-14)38(32,33)34)28-13-7-9-27-10-8-13/h1-12,29H,26H2,(H,27,28)(H,32,33,34)(H,35,36,37)
InChIKeyBIPDBBZXMPZSPK-UHFFFAOYSA-N
MW566.57 g/mol
LogP3.42
Rot. Bonds6

About 1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid

1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid (PubChem CID 25123503) has the molecular formula C25H18N4O8S2 and a molecular weight of 566.57 g/mol. Its IUPAC name is 1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid
PubChem CID25123503
Molecular FormulaC25H18N4O8S2
Molecular Weight566.57 g/mol
Exact Mass566.06
IUPAC Name1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3ccncc3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H18N4O8S2/c26-23-20(39(35,36)37)12-18(21-22(23)25(31)16-4-2-1-3-15(16)24(21)30)29-14-5-6-17(19(11-14)38(32,33)34)28-13-7-9-27-10-8-13/h1-12,29H,26H2,(H,27,28)(H,32,33,34)(H,35,36,37)
InChIKeyBIPDBBZXMPZSPK-UHFFFAOYSA-N
XLogP3.42
TPSA205.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid?
The IUPAC name of 1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid (CID 25123503) is 1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3ccncc3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid?
The InChIKey is BIPDBBZXMPZSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O8S2/c26-23-20(39(35,36)37)12-18(21-22(23)25(31)16-4-2-1-3-15(16)24(21)30)29-14-5-6-17(19(11-14)38(32,33)34)28-13-7-9-27-10-8-13/h1-12,29H,26H2,(H,27,28)(H,32,33,34)(H,35,36,37).
What are the key properties of 1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid?
1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid has a molecular weight of 566.57 g/mol, XLogP of 3.42, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid is sourced from PubChem (CID 25123503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).