sodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate

C19H13N2NaO5S — CID 23678860

IUPACsodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILESCc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)[O-])cc(c34)C2=O)cc1.[Na+]
InChIInChI=1S/C19H14N2O5S.Na/c1-10-5-7-11(8-6-10)21-18(22)13-4-2-3-12-16(13)14(19(21)23)9-15(17(12)20)27(24,25)26;/h2-9H,20H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyHYLDLLCHFLSKAG-UHFFFAOYSA-M
MW404.38 g/mol
LogP-0.56
Rot. Bonds2

About sodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate

sodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (PubChem CID 23678860) has the molecular formula C19H13N2NaO5S and a molecular weight of 404.38 g/mol. Its IUPAC name is sodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.

Molecular Properties

Compound Namesodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
PubChem CID23678860
Molecular FormulaC19H13N2NaO5S
Molecular Weight404.38 g/mol
Exact Mass404.04
IUPAC Namesodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILESCc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)[O-])cc(c34)C2=O)cc1.[Na+]
InChIInChI=1S/C19H14N2O5S.Na/c1-10-5-7-11(8-6-10)21-18(22)13-4-2-3-12-16(13)14(19(21)23)9-15(17(12)20)27(24,25)26;/h2-9H,20H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyHYLDLLCHFLSKAG-UHFFFAOYSA-M
XLogP-0.56
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 sodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The IUPAC name of sodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (CID 23678860) is sodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.
What is the SMILES notation for sodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The canonical SMILES for sodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is Cc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)[O-])cc(c34)C2=O)cc1.[Na+].
What is the InChIKey of sodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The InChIKey is HYLDLLCHFLSKAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14N2O5S.Na/c1-10-5-7-11(8-6-10)21-18(22)13-4-2-3-12-16(13)14(19(21)23)9-15(17(12)20)27(24,25)26;/h2-9H,20H2,1H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
sodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate has a molecular weight of 404.38 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is sourced from PubChem (CID 23678860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).