1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid

C20H20N2O4 — CID 174984182

IUPAC1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid
SMILESCN(C)CCCNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20N2O4/c1-22(2)11-5-10-21-17-15(20(25)26)9-8-14-16(17)19(24)13-7-4-3-6-12(13)18(14)23/h3-4,6-9,21H,5,10-11H2,1-2H3,(H,25,26)
InChIKeyWNCDTXIFMKWEEF-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.52
Rot. Bonds6

About 1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid

1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 174984182) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID174984182
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid
SMILESCN(C)CCCNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20N2O4/c1-22(2)11-5-10-21-17-15(20(25)26)9-8-14-16(17)19(24)13-7-4-3-6-12(13)18(14)23/h3-4,6-9,21H,5,10-11H2,1-2H3,(H,25,26)
InChIKeyWNCDTXIFMKWEEF-UHFFFAOYSA-N
XLogP2.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid (CID 174984182) is 1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid is CN(C)CCCNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is WNCDTXIFMKWEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-22(2)11-5-10-21-17-15(20(25)26)9-8-14-16(17)19(24)13-7-4-3-6-12(13)18(14)23/h3-4,6-9,21H,5,10-11H2,1-2H3,(H,25,26).
What are the key properties of 1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid?
1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 174984182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).