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

C59H46N6O13S2 — CID 158550664

IUPAC6-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
SMILESCOc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)cc1C.Cc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)cc1.Cc1ccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c(C)c1
InChIInChI=1S/C20H16N2O6S.C20H16N2O2.C19H14N2O5S/c1-10-8-11(6-7-15(10)28-2)22-19(23)13-5-3-4-12-17(13)14(20(22)24)9-16(18(12)21)29(25,26)27;1-11-6-9-17(12(2)10-11)22-19(23)14-5-3-4-13-16(21)8-7-15(18(13)14)20(22)24;1-10-5-7-11(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/h3-9H,21H2,1-2H3,(H,25,26,27);3-10H,21H2,1-2H3;2-9H,20H2,1H3,(H,24,25,26)
InChIKeyHPRGKPZDHZQYPZ-UHFFFAOYSA-N
MW1111.18 g/mol
LogP9.40
Rot. Bonds6

About 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

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 (PubChem CID 158550664) has the molecular formula C59H46N6O13S2 and a molecular weight of 1111.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID158550664
Molecular FormulaC59H46N6O13S2
Molecular Weight1111.18 g/mol
Exact Mass1110.26
IUPAC Name6-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
SMILESCOc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)cc1C.Cc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)cc1.Cc1ccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c(C)c1
InChIInChI=1S/C20H16N2O6S.C20H16N2O2.C19H14N2O5S/c1-10-8-11(6-7-15(10)28-2)22-19(23)13-5-3-4-12-17(13)14(20(22)24)9-16(18(12)21)29(25,26)27;1-11-6-9-17(12(2)10-11)22-19(23)14-5-3-4-13-16(21)8-7-15(18(13)14)20(22)24;1-10-5-7-11(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/h3-9H,21H2,1-2H3,(H,25,26,27);3-10H,21H2,1-2H3;2-9H,20H2,1H3,(H,24,25,26)
InChIKeyHPRGKPZDHZQYPZ-UHFFFAOYSA-N
XLogP9.40
TPSA308.17 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.18
LogP ≤ 59.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

Analyze 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 with MolForge

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Related Compounds

sodium 6-amino-2-(2,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
CID 5133466
6-(4-methoxy-3-methylphenyl)-13-(4-methylphenyl)-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 59266889
6-methoxy-2-(4-methoxy-2-methylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102445374
2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione
CID 61350557
4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid
CID 168511809
4-amino-2-(2,4-dimethylphenyl)isoindole-1,3-dione
CID 4219186
6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione
CID 87393683
6-methoxy-2-naphthalen-2-ylbenzo[de]isoquinoline-1,3-dione
CID 11428149
6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid
CID 102031955
2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101081514
6-[(3,3-dihydroxy-2-methylpropyl)amino]-2-(2,4-dimethylphenyl)-5-methylbenzo[de]isoquinoline-1,3-dione
CID 54159517
6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 540575

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)cc1C.Cc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)cc1.Cc1ccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c(C)c1.
What is the InChIKey of 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?
The InChIKey is HPRGKPZDHZQYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S.C20H16N2O2.C19H14N2O5S/c1-10-8-11(6-7-15(10)28-2)22-19(23)13-5-3-4-12-17(13)14(20(22)24)9-16(18(12)21)29(25,26)27;1-11-6-9-17(12(2)10-11)22-19(23)14-5-3-4-13-16(21)8-7-15(18(13)14)20(22)24;1-10-5-7-11(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/h3-9H,21H2,1-2H3,(H,25,26,27);3-10H,21H2,1-2H3;2-9H,20H2,1H3,(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 1111.18 g/mol, XLogP of 9.40, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158550664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).