1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane

C24H34N4O4 — CID 171638845

IUPAC1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
SMILESCC.O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIInChI=1S/C22H28N4O4.C2H6/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30;1-2/h1-6,23-28H,7-14H2;1-2H3
InChIKeyJVCFMCITELQEAB-UHFFFAOYSA-N
MW442.56 g/mol
LogP1.48
Rot. Bonds12

About 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane

1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane (PubChem CID 171638845) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane.

Molecular Properties

Compound Name1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
PubChem CID171638845
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
SMILESCC.O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIInChI=1S/C22H28N4O4.C2H6/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30;1-2/h1-6,23-28H,7-14H2;1-2H3
InChIKeyJVCFMCITELQEAB-UHFFFAOYSA-N
XLogP1.48
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 51.48
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-[2-(2-hydroxyethylamino)ethylamino]-4-methylanthracene-9,10-dione;hydrochloride
CID 54609805
1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 56618724
1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione
CID 19751123
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 54590172
1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-propan-2-ylanthracene-9,10-dione
CID 139659342
6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid
CID 10256421
1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
CID 143270488
2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid
CID 135183157
1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 174856644
1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 44541201
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
1-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]anthracene-9,10-dione
CID 135183207

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane?
The IUPAC name of 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane (CID 171638845) is 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane.
What is the SMILES notation for 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane?
The canonical SMILES for 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane is CC.O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.
What is the InChIKey of 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane?
The InChIKey is JVCFMCITELQEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4.C2H6/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30;1-2/h1-6,23-28H,7-14H2;1-2H3.
What are the key properties of 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane?
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane has a molecular weight of 442.56 g/mol, XLogP of 1.48, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane is sourced from PubChem (CID 171638845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).