1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride

C24H34Cl2N4O2 — CID 131875153

IUPAC1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
SMILESCN(C)CCCNc1cccc2c1C(=O)c1cccc(NCCCN(C)C)c1C2=O.Cl.Cl
InChIInChI=1S/C24H32N4O2.2ClH/c1-27(2)15-7-13-25-19-11-5-9-17-21(19)23(29)18-10-6-12-20(22(18)24(17)30)26-14-8-16-28(3)4;;/h5-6,9-12,25-26H,7-8,13-16H2,1-4H3;2*1H
InChIKeyIYOBGXKQJPBKIT-UHFFFAOYSA-N
MW481.47 g/mol
LogP4.03
Rot. Bonds10

About 1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride

1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride (PubChem CID 131875153) has the molecular formula C24H34Cl2N4O2 and a molecular weight of 481.47 g/mol. Its IUPAC name is 1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride.

Molecular Properties

Compound Name1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
PubChem CID131875153
Molecular FormulaC24H34Cl2N4O2
Molecular Weight481.47 g/mol
Exact Mass480.21
IUPAC Name1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
SMILESCN(C)CCCNc1cccc2c1C(=O)c1cccc(NCCCN(C)C)c1C2=O.Cl.Cl
InChIInChI=1S/C24H32N4O2.2ClH/c1-27(2)15-7-13-25-19-11-5-9-17-21(19)23(29)18-10-6-12-20(22(18)24(17)30)26-14-8-16-28(3)4;;/h5-6,9-12,25-26H,7-8,13-16H2,1-4H3;2*1H
InChIKeyIYOBGXKQJPBKIT-UHFFFAOYSA-N
XLogP4.03
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

C.I. Disperse Blue 3
CID 17191
Cyanine Green G Base
CID 31416
Solvent Red 111
CID 6706
1,4-Bis((1-methylethyl)amino)-9,10-anthracenedione
CID 61719
C.I. Solvent Blue 35
CID 3766139
Ametantrone
CID 2134
1,4-Bis((2-hydroxyethyl)amino)anthraquinone
CID 20549
Anthrimide
CID 6700
Disperse Violet 4
CID 14650
9,10-Anthracenedione, 1,4-bis(methylamino)-
CID 17189
Corinth flour
CID 66479
Solvent Blue 14
CID 75847

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride?
The IUPAC name of 1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride (CID 131875153) is 1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride.
What is the SMILES notation for 1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride?
The canonical SMILES for 1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride is CN(C)CCCNc1cccc2c1C(=O)c1cccc(NCCCN(C)C)c1C2=O.Cl.Cl.
What is the InChIKey of 1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride?
The InChIKey is IYOBGXKQJPBKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.2ClH/c1-27(2)15-7-13-25-19-11-5-9-17-21(19)23(29)18-10-6-12-20(22(18)24(17)30)26-14-8-16-28(3)4;;/h5-6,9-12,25-26H,7-8,13-16H2,1-4H3;2*1H.
What are the key properties of 1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride?
1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride has a molecular weight of 481.47 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride is sourced from PubChem (CID 131875153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).