disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate

C20H12N2Na2O8S2 — CID 59448164

IUPACdisodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIInChI=1S/C20H14N2O8S2.2Na/c21-18-15(32(28,29)30)9-14(22-10-5-7-11(8-6-10)31(25,26)27)16-17(18)20(24)13-4-2-1-3-12(13)19(16)23;;/h1-9,22H,21H2,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyRMYJBERGSQNQGT-UHFFFAOYSA-L
MW518.44 g/mol
LogP-4.40
Rot. Bonds4

About disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate

disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate (PubChem CID 59448164) has the molecular formula C20H12N2Na2O8S2 and a molecular weight of 518.44 g/mol. Its IUPAC name is disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate.

Molecular Properties

Compound Namedisodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate
PubChem CID59448164
Molecular FormulaC20H12N2Na2O8S2
Molecular Weight518.44 g/mol
Exact Mass517.98
IUPAC Namedisodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIInChI=1S/C20H14N2O8S2.2Na/c21-18-15(32(28,29)30)9-14(22-10-5-7-11(8-6-10)31(25,26)27)16-17(18)20(24)13-4-2-1-3-12(13)19(16)23;;/h1-9,22H,21H2,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyRMYJBERGSQNQGT-UHFFFAOYSA-L
XLogP-4.40
TPSA186.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 5-4.40
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 disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)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

Related Compounds

sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
CID 46228661
sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate
CID 71625384
4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 91930081
sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate
CID 56944131
sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate
CID 56943845
1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate
CID 91929994
1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate
CID 59448190
4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 23466350
sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate
CID 56845130
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303

Frequently Asked Questions

What is the IUPAC name of disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate?
The IUPAC name of disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate (CID 59448164) is disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate.
What is the SMILES notation for disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate?
The canonical SMILES for disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].
What is the InChIKey of disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate?
The InChIKey is RMYJBERGSQNQGT-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H14N2O8S2.2Na/c21-18-15(32(28,29)30)9-14(22-10-5-7-11(8-6-10)31(25,26)27)16-17(18)20(24)13-4-2-1-3-12(13)19(16)23;;/h1-9,22H,21H2,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2.
What are the key properties of disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate?
disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate has a molecular weight of 518.44 g/mol, XLogP of -4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate is sourced from PubChem (CID 59448164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).