1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione

C26H36N4O4 — CID 166725592

IUPAC1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione
SMILESCCOCCNCCNc1cccc2c1C(=O)c1cccc(NCCN(CC)CCO)c1C2=O
InChIInChI=1S/C26H36N4O4/c1-3-30(16-17-31)15-13-29-22-10-6-8-20-24(22)26(33)19-7-5-9-21(23(19)25(20)32)28-12-11-27-14-18-34-4-2/h5-10,27-29,31H,3-4,11-18H2,1-2H3
InChIKeyXKTJECVTOMPGPH-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.23
Rot. Bonds15

About 1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione

1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione (PubChem CID 166725592) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione
PubChem CID166725592
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione
SMILESCCOCCNCCNc1cccc2c1C(=O)c1cccc(NCCN(CC)CCO)c1C2=O
InChIInChI=1S/C26H36N4O4/c1-3-30(16-17-31)15-13-29-22-10-6-8-20-24(22)26(33)19-7-5-9-21(23(19)25(20)32)28-12-11-27-14-18-34-4-2/h5-10,27-29,31H,3-4,11-18H2,1-2H3
InChIKeyXKTJECVTOMPGPH-UHFFFAOYSA-N
XLogP2.23
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.23
H-Bond Donors ≤ 54
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

C.I. Disperse Blue 3
CID 17191
1,4-Bis((1-methylethyl)amino)-9,10-anthracenedione
CID 61719
C.I. Solvent Blue 35
CID 3766139
Ametantrone
CID 2134
Solvent Red 111
CID 6706
1,4-Bis((2-hydroxyethyl)amino)anthraquinone
CID 20549
Disperse Violet 4
CID 14650
9,10-Anthracenedione, 1,4-bis(methylamino)-
CID 17189
Solvent Blue 63
CID 80834
Solvent Blue 14
CID 75847
9,10-Anthracenedione, 1-(cyclohexylamino)-
CID 70669
9,10-Anthracenedione, 1-((2-hydroxyethyl)amino)-
CID 20528

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione?
The IUPAC name of 1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione (CID 166725592) is 1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione is CCOCCNCCNc1cccc2c1C(=O)c1cccc(NCCN(CC)CCO)c1C2=O.
What is the InChIKey of 1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione?
The InChIKey is XKTJECVTOMPGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-3-30(16-17-31)15-13-29-22-10-6-8-20-24(22)26(33)19-7-5-9-21(23(19)25(20)32)28-12-11-27-14-18-34-4-2/h5-10,27-29,31H,3-4,11-18H2,1-2H3.
What are the key properties of 1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione?
1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione has a molecular weight of 468.60 g/mol, XLogP of 2.23, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxyethylamino)ethylamino]-5-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 166725592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).