1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione

C36H38N2O6 — CID 90192979

IUPAC1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione
SMILESCOCCOc1cc(C)c(Nc2ccc(Nc3c(C)cc(OCCOC)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1
InChIInChI=1S/C36H38N2O6/c1-21-17-25(43-15-13-41-5)18-22(2)33(21)37-29-11-12-30(32-31(29)35(39)27-9-7-8-10-28(27)36(32)40)38-34-23(3)19-26(20-24(34)4)44-16-14-42-6/h7-12,17-20,37-38H,13-16H2,1-6H3
InChIKeyGNQZMCRTYIJFHD-UHFFFAOYSA-N
MW594.71 g/mol
LogP7.23
Rot. Bonds12

About 1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione

1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione (PubChem CID 90192979) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is 1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione
PubChem CID90192979
Molecular FormulaC36H38N2O6
Molecular Weight594.71 g/mol
Exact Mass594.27
IUPAC Name1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione
SMILESCOCCOc1cc(C)c(Nc2ccc(Nc3c(C)cc(OCCOC)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1
InChIInChI=1S/C36H38N2O6/c1-21-17-25(43-15-13-41-5)18-22(2)33(21)37-29-11-12-30(32-31(29)35(39)27-9-7-8-10-28(27)36(32)40)38-34-23(3)19-26(20-24(34)4)44-16-14-42-6/h7-12,17-20,37-38H,13-16H2,1-6H3
InChIKeyGNQZMCRTYIJFHD-UHFFFAOYSA-N
XLogP7.23
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione?
The IUPAC name of 1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione (CID 90192979) is 1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione?
The canonical SMILES for 1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione is COCCOc1cc(C)c(Nc2ccc(Nc3c(C)cc(OCCOC)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1.
What is the InChIKey of 1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione?
The InChIKey is GNQZMCRTYIJFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-21-17-25(43-15-13-41-5)18-22(2)33(21)37-29-11-12-30(32-31(29)35(39)27-9-7-8-10-28(27)36(32)40)38-34-23(3)19-26(20-24(34)4)44-16-14-42-6/h7-12,17-20,37-38H,13-16H2,1-6H3.
What are the key properties of 1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione?
1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione has a molecular weight of 594.71 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(2-methoxyethoxy)-2,6-dimethylanilino]anthracene-9,10-dione is sourced from PubChem (CID 90192979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).