1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione

C25H34N4O5S — CID 139659363

IUPAC1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione
SMILESCSC(C)c1ccc(O)c2c1C(=O)c1c(NCCNCCO)ccc(NCCNCCO)c1C2=O
InChIInChI=1S/C25H34N4O5S/c1-15(35-2)16-3-6-19(32)23-20(16)24(33)21-17(28-9-7-26-11-13-30)4-5-18(22(21)25(23)34)29-10-8-27-12-14-31/h3-6,15,26-32H,7-14H2,1-2H3
InChIKeyGUBHTURMNYRLQO-UHFFFAOYSA-N
MW502.64 g/mol
LogP1.58
Rot. Bonds14

About 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione

1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione (PubChem CID 139659363) has the molecular formula C25H34N4O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione
PubChem CID139659363
Molecular FormulaC25H34N4O5S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Name1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione
SMILESCSC(C)c1ccc(O)c2c1C(=O)c1c(NCCNCCO)ccc(NCCNCCO)c1C2=O
InChIInChI=1S/C25H34N4O5S/c1-15(35-2)16-3-6-19(32)23-20(16)24(33)21-17(28-9-7-26-11-13-30)4-5-18(22(21)25(23)34)29-10-8-27-12-14-31/h3-6,15,26-32H,7-14H2,1-2H3
InChIKeyGUBHTURMNYRLQO-UHFFFAOYSA-N
XLogP1.58
TPSA142.95 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 51.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-propan-2-ylanthracene-9,10-dione
CID 139659342
1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 44541201
1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
CID 143270488
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-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione
CID 139659299
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride
CID 173065663
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 118195947
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 69294475
[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid
CID 70407771
2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 59229103

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione (CID 139659363) is 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione is CSC(C)c1ccc(O)c2c1C(=O)c1c(NCCNCCO)ccc(NCCNCCO)c1C2=O.
What is the InChIKey of 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione?
The InChIKey is GUBHTURMNYRLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5S/c1-15(35-2)16-3-6-19(32)23-20(16)24(33)21-17(28-9-7-26-11-13-30)4-5-18(22(21)25(23)34)29-10-8-27-12-14-31/h3-6,15,26-32H,7-14H2,1-2H3.
What are the key properties of 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione?
1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione has a molecular weight of 502.64 g/mol, XLogP of 1.58, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione is sourced from PubChem (CID 139659363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).