1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid

C20H15N3O8S2 — CID 19926837

IUPAC1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid
SMILESNc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccc(S(=O)(=O)O)cc2C3=O)cc1
InChIInChI=1S/C20H15N3O8S2/c21-9-1-3-10(4-2-9)23-14-8-15(33(29,30)31)18(22)17-16(14)19(24)12-6-5-11(32(26,27)28)7-13(12)20(17)25/h1-8,23H,21-22H2,(H,26,27,28)(H,29,30,31)
InChIKeyPXSBIEOCZPFFDT-UHFFFAOYSA-N
MW489.49 g/mol
LogP1.86
Rot. Bonds4

About 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid

1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid (PubChem CID 19926837) has the molecular formula C20H15N3O8S2 and a molecular weight of 489.49 g/mol. Its IUPAC name is 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid.

Molecular Properties

Compound Name1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid
PubChem CID19926837
Molecular FormulaC20H15N3O8S2
Molecular Weight489.49 g/mol
Exact Mass489.03
IUPAC Name1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid
SMILESNc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccc(S(=O)(=O)O)cc2C3=O)cc1
InChIInChI=1S/C20H15N3O8S2/c21-9-1-3-10(4-2-9)23-14-8-15(33(29,30)31)18(22)17-16(14)19(24)12-6-5-11(32(26,27)28)7-13(12)20(17)25/h1-8,23H,21-22H2,(H,26,27,28)(H,29,30,31)
InChIKeyPXSBIEOCZPFFDT-UHFFFAOYSA-N
XLogP1.86
TPSA206.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', '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-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid?
The IUPAC name of 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid (CID 19926837) is 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid.
What is the SMILES notation for 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid?
The canonical SMILES for 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid is Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccc(S(=O)(=O)O)cc2C3=O)cc1.
What is the InChIKey of 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid?
The InChIKey is PXSBIEOCZPFFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O8S2/c21-9-1-3-10(4-2-9)23-14-8-15(33(29,30)31)18(22)17-16(14)19(24)12-6-5-11(32(26,27)28)7-13(12)20(17)25/h1-8,23H,21-22H2,(H,26,27,28)(H,29,30,31).
What are the key properties of 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid?
1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid has a molecular weight of 489.49 g/mol, XLogP of 1.86, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid is sourced from PubChem (CID 19926837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).