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

C22H16N3NaO6S — CID 23672996

IUPACsodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
SMILESCC(=O)Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIInChI=1S/C22H17N3O6S.Na/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28;/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31);/q;+1/p-1
InChIKeyNTOOJLUHUFUGQI-UHFFFAOYSA-M
MW473.44 g/mol
LogP-0.35
Rot. Bonds4

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

sodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23672996) has the molecular formula C22H16N3NaO6S and a molecular weight of 473.44 g/mol. Its IUPAC name is sodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
PubChem CID23672996
Molecular FormulaC22H16N3NaO6S
Molecular Weight473.44 g/mol
Exact Mass473.07
IUPAC Namesodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
SMILESCC(=O)Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIInChI=1S/C22H17N3O6S.Na/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28;/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31);/q;+1/p-1
InChIKeyNTOOJLUHUFUGQI-UHFFFAOYSA-M
XLogP-0.35
TPSA158.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 sodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate (CID 23672996) is sodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate is CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+].
What is the InChIKey of sodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is NTOOJLUHUFUGQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N3O6S.Na/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28;/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate?
sodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 473.44 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23672996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).