1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid

C20H15N3O5S — CID 154090052

IUPAC1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1cccc(-c2c(N)c(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C20H15N3O5S/c21-10-5-3-4-9(8-10)13-14-15(17(23)20(16(13)22)29(26,27)28)19(25)12-7-2-1-6-11(12)18(14)24/h1-8H,21-23H2,(H,26,27,28)
InChIKeyBZCNWXSQIRXLLU-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.12
Rot. Bonds2

About 1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid

1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 154090052) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is 1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID154090052
Molecular FormulaC20H15N3O5S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC Name1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1cccc(-c2c(N)c(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C20H15N3O5S/c21-10-5-3-4-9(8-10)13-14-15(17(23)20(16(13)22)29(26,27)28)19(25)12-7-2-1-6-11(12)18(14)24/h1-8H,21-23H2,(H,26,27,28)
InChIKeyBZCNWXSQIRXLLU-UHFFFAOYSA-N
XLogP2.12
TPSA166.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid (CID 154090052) is 1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid is Nc1cccc(-c2c(N)c(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is BZCNWXSQIRXLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S/c21-10-5-3-4-9(8-10)13-14-15(17(23)20(16(13)22)29(26,27)28)19(25)12-7-2-1-6-11(12)18(14)24/h1-8H,21-23H2,(H,26,27,28).
What are the key properties of 1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid?
1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 409.42 g/mol, XLogP of 2.12, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 154090052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).