1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione

C26H36N4O8 — CID 11180133

IUPAC1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN(CCO)CCO)ccc(NCCN(CCO)CCO)c21
InChIInChI=1S/C26H36N4O8/c31-13-9-29(10-14-32)7-5-27-17-1-2-18(28-6-8-30(11-15-33)12-16-34)22-21(17)25(37)23-19(35)3-4-20(36)24(23)26(22)38/h1-4,27-28,31-36H,5-16H2
InChIKeyJNAUXWHKZZFQDY-UHFFFAOYSA-N
MW532.59 g/mol
LogP-0.73
Rot. Bonds16

About 1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione

1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione (PubChem CID 11180133) has the molecular formula C26H36N4O8 and a molecular weight of 532.59 g/mol. Its IUPAC name is 1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione
PubChem CID11180133
Molecular FormulaC26H36N4O8
Molecular Weight532.59 g/mol
Exact Mass532.25
IUPAC Name1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN(CCO)CCO)ccc(NCCN(CCO)CCO)c21
InChIInChI=1S/C26H36N4O8/c31-13-9-29(10-14-32)7-5-27-17-1-2-18(28-6-8-30(11-15-33)12-16-34)22-21(17)25(37)23-19(35)3-4-20(36)24(23)26(22)38/h1-4,27-28,31-36H,5-16H2
InChIKeyJNAUXWHKZZFQDY-UHFFFAOYSA-N
XLogP-0.73
TPSA186.06 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 5-0.73
H-Bond Donors ≤ 58
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': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione (CID 11180133) is 1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione is O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN(CCO)CCO)ccc(NCCN(CCO)CCO)c21.
What is the InChIKey of 1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione?
The InChIKey is JNAUXWHKZZFQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O8/c31-13-9-29(10-14-32)7-5-27-17-1-2-18(28-6-8-30(11-15-33)12-16-34)22-21(17)25(37)23-19(35)3-4-20(36)24(23)26(22)38/h1-4,27-28,31-36H,5-16H2.
What are the key properties of 1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione?
1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione has a molecular weight of 532.59 g/mol, XLogP of -0.73, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-[bis(2-hydroxyethyl)amino]ethylamino]-5,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 11180133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).