1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate

C24H14N2O8S2-2 — CID 91929994

IUPAC1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2cccc3cccc(S(=O)(=O)[O-])c23)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H16N2O8S2/c25-22-18(36(32,33)34)11-16(20-21(22)24(28)14-8-2-1-7-13(14)23(20)27)26-15-9-3-5-12-6-4-10-17(19(12)15)35(29,30)31/h1-11,26H,25H2,(H,29,30,31)(H,32,33,34)/p-2
InChIKeyNTBCAROUKFLROZ-UHFFFAOYSA-L
MW522.52 g/mol
LogP2.75
Rot. Bonds4

About 1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate

1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate (PubChem CID 91929994) has the molecular formula C24H14N2O8S2-2 and a molecular weight of 522.52 g/mol. Its IUPAC name is 1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate.

Molecular Properties

Compound Name1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate
PubChem CID91929994
Molecular FormulaC24H14N2O8S2-2
Molecular Weight522.52 g/mol
Exact Mass522.02
IUPAC Name1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2cccc3cccc(S(=O)(=O)[O-])c23)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H16N2O8S2/c25-22-18(36(32,33)34)11-16(20-21(22)24(28)14-8-2-1-7-13(14)23(20)27)26-15-9-3-5-12-6-4-10-17(19(12)15)35(29,30)31/h1-11,26H,25H2,(H,29,30,31)(H,32,33,34)/p-2
InChIKeyNTBCAROUKFLROZ-UHFFFAOYSA-L
XLogP2.75
TPSA186.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
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'}

Analyze 1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate?
The IUPAC name of 1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate (CID 91929994) is 1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate.
What is the SMILES notation for 1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate?
The canonical SMILES for 1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3cccc(S(=O)(=O)[O-])c23)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate?
The InChIKey is NTBCAROUKFLROZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H16N2O8S2/c25-22-18(36(32,33)34)11-16(20-21(22)24(28)14-8-2-1-7-13(14)23(20)27)26-15-9-3-5-12-6-4-10-17(19(12)15)35(29,30)31/h1-11,26H,25H2,(H,29,30,31)(H,32,33,34)/p-2.
What are the key properties of 1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate?
1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate has a molecular weight of 522.52 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate is sourced from PubChem (CID 91929994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).