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

C26H38N6O6 — CID 22748598

IUPAC1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESO=C1c2c(O)ccc(NCCNCCO)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIInChI=1S/C26H38N6O6/c33-14-11-27-5-8-30-17-1-2-18(31-9-6-28-12-15-34)22-21(17)25(37)23-19(32-10-7-29-13-16-35)3-4-20(36)24(23)26(22)38/h1-4,27-36H,5-16H2
InChIKeyDIJSDOKNWPHSII-UHFFFAOYSA-N
MW530.63 g/mol
LogP-0.85
Rot. Bonds18

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

1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (PubChem CID 22748598) has the molecular formula C26H38N6O6 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
PubChem CID22748598
Molecular FormulaC26H38N6O6
Molecular Weight530.63 g/mol
Exact Mass530.29
IUPAC Name1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESO=C1c2c(O)ccc(NCCNCCO)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIInChI=1S/C26H38N6O6/c33-14-11-27-5-8-30-17-1-2-18(31-9-6-28-12-15-34)22-21(17)25(37)23-19(32-10-7-29-13-16-35)3-4-20(36)24(23)26(22)38/h1-4,27-36H,5-16H2
InChIKeyDIJSDOKNWPHSII-UHFFFAOYSA-N
XLogP-0.85
TPSA187.24 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 5-0.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

Mitoxantrone
CID 4212
Mitoxantrone Hydrochloride
CID 51082
Banoxantrone
CID 9955116
Disperse Blue 7
CID 18514
1,5-Diamino-4,8-dihydroxyanthraquinone
CID 67351
1-Hydroxy-4-anilinoanthraquinone
CID 88001
Disperse Blue 26
CID 19729
Benzamide, N,N'-(9,10-dihydro-4-hydroxy-9,10-dioxo-1,5-anthracenediyl)bis-
CID 96484
1-Amino-5,8-dihydroxy-4-((2-((2-hydroxyethyl)amino)ethyl)amino)anthracene-9,10-dione
CID 13276605
Refador
CID 5458171
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide
CID 24883233
Dhaq diacetate
CID 51151

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (CID 22748598) is 1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is O=C1c2c(O)ccc(NCCNCCO)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.
What is the InChIKey of 1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is DIJSDOKNWPHSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O6/c33-14-11-27-5-8-30-17-1-2-18(31-9-6-28-12-15-34)22-21(17)25(37)23-19(32-10-7-29-13-16-35)3-4-20(36)24(23)26(22)38/h1-4,27-36H,5-16H2.
What are the key properties of 1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 530.63 g/mol, XLogP of -0.85, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,5,8-tris[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 22748598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).