sodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate

C20H14N3NaO5S — CID 23662764

IUPACsodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESNc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIInChI=1S/C20H15N3O5S.Na/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25;/h1-9,23H,21-22H2,(H,26,27,28);/q;+1/p-1
InChIKeyBRJFZCXWKYXAOE-UHFFFAOYSA-M
MW431.41 g/mol
LogP-0.72
Rot. Bonds3

About sodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23662764) has the molecular formula C20H14N3NaO5S and a molecular weight of 431.41 g/mol. Its IUPAC name is sodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate
PubChem CID23662764
Molecular FormulaC20H14N3NaO5S
Molecular Weight431.41 g/mol
Exact Mass431.06
IUPAC Namesodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESNc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIInChI=1S/C20H15N3O5S.Na/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25;/h1-9,23H,21-22H2,(H,26,27,28);/q;+1/p-1
InChIKeyBRJFZCXWKYXAOE-UHFFFAOYSA-M
XLogP-0.72
TPSA155.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 sodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate (CID 23662764) is sodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate is Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+].
What is the InChIKey of sodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is BRJFZCXWKYXAOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15N3O5S.Na/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25;/h1-9,23H,21-22H2,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 431.41 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23662764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).