1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione

C39H40N4O4 — CID 140546332

IUPAC1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione
SMILESCN(C)CCNc1c(CCCc2ccc3c(c2NCCN(C)C)C(=O)c2ccccc2C3=O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C39H40N4O4/c1-42(2)22-20-40-34-24(16-18-30-32(34)38(46)28-14-7-5-12-26(28)36(30)44)10-9-11-25-17-19-31-33(35(25)41-21-23-43(3)4)39(47)29-15-8-6-13-27(29)37(31)45/h5-8,12-19,40-41H,9-11,20-23H2,1-4H3
InChIKeyVZGZCSOLHHIIPO-UHFFFAOYSA-N
MW628.77 g/mol
LogP5.36
Rot. Bonds12

About 1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione

1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione (PubChem CID 140546332) has the molecular formula C39H40N4O4 and a molecular weight of 628.77 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione
PubChem CID140546332
Molecular FormulaC39H40N4O4
Molecular Weight628.77 g/mol
Exact Mass628.30
IUPAC Name1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione
SMILESCN(C)CCNc1c(CCCc2ccc3c(c2NCCN(C)C)C(=O)c2ccccc2C3=O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C39H40N4O4/c1-42(2)22-20-40-34-24(16-18-30-32(34)38(46)28-14-7-5-12-26(28)36(30)44)10-9-11-25-17-19-31-33(35(25)41-21-23-43(3)4)39(47)29-15-8-6-13-27(29)37(31)45/h5-8,12-19,40-41H,9-11,20-23H2,1-4H3
InChIKeyVZGZCSOLHHIIPO-UHFFFAOYSA-N
XLogP5.36
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 55.36
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'}

Analyze 1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]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

Related Compounds

1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid
CID 174984182
2-[2-(dimethylamino)ethylamino]benzo[g]quinoline-5,10-dione
CID 67868318
2-nitro-1-(pentylamino)anthracene-9,10-dione
CID 70630487
1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride
CID 19811416
2-tert-butyl-4,11-bis[2-(dimethylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride
CID 51033259
1-[3-(dimethylamino)propylamino]-6-methylanthracene-9,10-dione
CID 175308247
2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride
CID 138111169
1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
CID 131875153
1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione
CID 140996904
1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
2-pentyl-1-sulfanylanthracene-9,10-dione
CID 70467498
1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 12622701

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione?
The IUPAC name of 1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione (CID 140546332) is 1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione is CN(C)CCNc1c(CCCc2ccc3c(c2NCCN(C)C)C(=O)c2ccccc2C3=O)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione?
The InChIKey is VZGZCSOLHHIIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O4/c1-42(2)22-20-40-34-24(16-18-30-32(34)38(46)28-14-7-5-12-26(28)36(30)44)10-9-11-25-17-19-31-33(35(25)41-21-23-43(3)4)39(47)29-15-8-6-13-27(29)37(31)45/h5-8,12-19,40-41H,9-11,20-23H2,1-4H3.
What are the key properties of 1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione?
1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione has a molecular weight of 628.77 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione is sourced from PubChem (CID 140546332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).