1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

C22H28N4O4 — CID 56618724

IUPAC1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc(NCCNCCO)c2NCCNCCO
InChIInChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-18-6-5-17-19(20(18)26-10-8-24-12-14-28)22(30)16-4-2-1-3-15(16)21(17)29/h1-6,23-28H,7-14H2
InChIKeyQWQODXOOURACDQ-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.45
Rot. Bonds12

About 1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (PubChem CID 56618724) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
PubChem CID56618724
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc(NCCNCCO)c2NCCNCCO
InChIInChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-18-6-5-17-19(20(18)26-10-8-24-12-14-28)22(30)16-4-2-1-3-15(16)21(17)29/h1-6,23-28H,7-14H2
InChIKeyQWQODXOOURACDQ-UHFFFAOYSA-N
XLogP0.45
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 50.45
H-Bond Donors ≤ 56
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'}

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Related Compounds

1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
1-[2-(2-hydroxyethylamino)ethylamino]-4-methylanthracene-9,10-dione;hydrochloride
CID 54609805
3-(2-hydroxyethylamino)benzo[b]phenalen-7-one
CID 12007934
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione
CID 140996904
1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione
CID 19751123
1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid
CID 174984182
1-(2-hydroxyethylamino)-2-(4-methylpiperazin-4-ium-1-carbonyl)anthracene-9,10-dione
CID 7126042
N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide
CID 2749322
6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid
CID 10256421
1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione
CID 168640682
1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
CID 143270488

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of 1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (CID 56618724) is 1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1ccc(NCCNCCO)c2NCCNCCO.
What is the InChIKey of 1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is QWQODXOOURACDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-18-6-5-17-19(20(18)26-10-8-24-12-14-28)22(30)16-4-2-1-3-15(16)21(17)29/h1-6,23-28H,7-14H2.
What are the key properties of 1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 412.49 g/mol, XLogP of 0.45, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 56618724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).