1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid

C20H24N2O8SSi — CID 88887362

IUPAC1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid
SMILESCO[Si](CCCNc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O)(OC)OC
InChIInChI=1S/C20H24N2O8SSi/c1-28-32(29-2,30-3)10-6-9-22-14-11-15(31(25,26)27)18(21)17-16(14)19(23)12-7-4-5-8-13(12)20(17)24/h4-5,7-8,11,22H,6,9-10,21H2,1-3H3,(H,25,26,27)
InChIKeyQMMCDKBKMREDOL-UHFFFAOYSA-N
MW480.57 g/mol
LogP1.97
Rot. Bonds9

About 1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid

1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid (PubChem CID 88887362) has the molecular formula C20H24N2O8SSi and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid
PubChem CID88887362
Molecular FormulaC20H24N2O8SSi
Molecular Weight480.57 g/mol
Exact Mass480.10
IUPAC Name1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid
SMILESCO[Si](CCCNc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O)(OC)OC
InChIInChI=1S/C20H24N2O8SSi/c1-28-32(29-2,30-3)10-6-9-22-14-11-15(31(25,26)27)18(21)17-16(14)19(23)12-7-4-5-8-13(12)20(17)24/h4-5,7-8,11,22H,6,9-10,21H2,1-3H3,(H,25,26,27)
InChIKeyQMMCDKBKMREDOL-UHFFFAOYSA-N
XLogP1.97
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 71625732
1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228586
1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid
CID 174258076
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57026545
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 173019630
1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3015253
1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
CID 56944237

Frequently Asked Questions

What is the IUPAC name of 1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid?
The IUPAC name of 1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid (CID 88887362) is 1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid is CO[Si](CCCNc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O)(OC)OC.
What is the InChIKey of 1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid?
The InChIKey is QMMCDKBKMREDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O8SSi/c1-28-32(29-2,30-3)10-6-9-22-14-11-15(31(25,26)27)18(21)17-16(14)19(23)12-7-4-5-8-13(12)20(17)24/h4-5,7-8,11,22H,6,9-10,21H2,1-3H3,(H,25,26,27).
What are the key properties of 1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid?
1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid has a molecular weight of 480.57 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid is sourced from PubChem (CID 88887362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).