6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid

C20H16N2O5S — CID 5133467

IUPAC6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
SMILESCc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)c(C)c1
InChIInChI=1S/C20H16N2O5S/c1-10-6-7-15(11(2)8-10)22-19(23)13-5-3-4-12-17(13)14(20(22)24)9-16(18(12)21)28(25,26)27/h3-9H,21H2,1-2H3,(H,25,26,27)
InChIKeyOHHICTDOJKIUKI-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.09
Rot. Bonds2

About 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid

6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid (PubChem CID 5133467) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid.

Molecular Properties

Compound Name6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
PubChem CID5133467
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
SMILESCc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)c(C)c1
InChIInChI=1S/C20H16N2O5S/c1-10-6-7-15(11(2)8-10)22-19(23)13-5-3-4-12-17(13)14(20(22)24)9-16(18(12)21)28(25,26)27/h3-9H,21H2,1-2H3,(H,25,26,27)
InChIKeyOHHICTDOJKIUKI-UHFFFAOYSA-N
XLogP3.09
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid?
The IUPAC name of 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid (CID 5133467) is 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid.
What is the SMILES notation for 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid?
The canonical SMILES for 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid is Cc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)c(C)c1.
What is the InChIKey of 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid?
The InChIKey is OHHICTDOJKIUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-10-6-7-15(11(2)8-10)22-19(23)13-5-3-4-12-17(13)14(20(22)24)9-16(18(12)21)28(25,26)27/h3-9H,21H2,1-2H3,(H,25,26,27).
What are the key properties of 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid?
6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid has a molecular weight of 396.42 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid is sourced from PubChem (CID 5133467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).