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

C20H15N2NaO5S — CID 5133466

IUPACsodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILESCc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)[O-])cc(c34)C2=O)c(C)c1.[Na+]
InChIInChI=1S/C20H16N2O5S.Na/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);/q;+1/p-1
InChIKeyMOMZIYOVXUPURU-UHFFFAOYSA-M
MW418.41 g/mol
LogP-0.25
Rot. Bonds2

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

sodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (PubChem CID 5133466) has the molecular formula C20H15N2NaO5S and a molecular weight of 418.41 g/mol. Its IUPAC name is sodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.

Molecular Properties

Compound Namesodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
PubChem CID5133466
Molecular FormulaC20H15N2NaO5S
Molecular Weight418.41 g/mol
Exact Mass418.06
IUPAC Namesodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILESCc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)[O-])cc(c34)C2=O)c(C)c1.[Na+]
InChIInChI=1S/C20H16N2O5S.Na/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);/q;+1/p-1
InChIKeyMOMZIYOVXUPURU-UHFFFAOYSA-M
XLogP-0.25
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 5-0.25
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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Related Compounds

6-amino-2-(2,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione;6-amino-2-(4-methoxy-3-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid;6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
CID 158550664
4-amino-2-(2,4-dimethylphenyl)isoindole-1,3-dione
CID 4219186
6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione
CID 54159517
6-methoxy-2-(4-methoxy-2-methylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102445374
6-(dimethylamino)-2-(2,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 805605
3,4-dichloro-1-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 709008
disodium;4-aminonaphthalene-1,3-disulfonate
CID 101310208
6,13-bis(2,5-dimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 1035548
6-(4-amino-2-methylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 21433188
sodium 7-methylnaphthalene-1-sulfonate
CID 101315116
2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101081514
6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 22623935

Frequently Asked Questions

What is the IUPAC name of sodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The IUPAC name of sodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (CID 5133466) is sodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.
What is the SMILES notation for sodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The canonical SMILES for sodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is Cc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)[O-])cc(c34)C2=O)c(C)c1.[Na+].
What is the InChIKey of sodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The InChIKey is MOMZIYOVXUPURU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N2O5S.Na/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);/q;+1/p-1.
What are the key properties of sodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
sodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate has a molecular weight of 418.41 g/mol, XLogP of -0.25, 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-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is sourced from PubChem (CID 5133466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).