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

C22H29N5O5 — CID 44541200

IUPAC1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESNCCNCCNc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C22H29N5O5/c23-5-6-24-7-9-26-13-1-2-14(27-10-8-25-11-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,24-30H,5-12,23H2
InChIKeyAYJYLOQYOYLSTL-UHFFFAOYSA-N
MW443.50 g/mol
LogP-0.17
Rot. Bonds12

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

1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (PubChem CID 44541200) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
PubChem CID44541200
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESNCCNCCNc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C22H29N5O5/c23-5-6-24-7-9-26-13-1-2-14(27-10-8-25-11-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,24-30H,5-12,23H2
InChIKeyAYJYLOQYOYLSTL-UHFFFAOYSA-N
XLogP-0.17
TPSA168.97 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 5-0.17
H-Bond Donors ≤ 58
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione with MolForge

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Related Compounds

Mitoxantrone
CID 4212
Mitoxantrone Hydrochloride
CID 51082
Banoxantrone
CID 9955116
Disperse Blue 7
CID 18514
1,4-Diamino-5,8-dihydroxy-anthraquinone
CID 85466
Disperse Blue 26
CID 19729
Sudan Green
CID 327052
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
1,4-Bis((2-ethylhexyl)amino)-5,8-dihydroxyanthracene-9,10-dione
CID 23062166

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of 1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (CID 44541200) is 1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is NCCNCCNc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is AYJYLOQYOYLSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5/c23-5-6-24-7-9-26-13-1-2-14(27-10-8-25-11-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,24-30H,5-12,23H2.
What are the key properties of 1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 443.50 g/mol, XLogP of -0.17, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethylamino)ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 44541200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).