1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione

C28H40N4O6 — CID 11375969

IUPAC1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCCCN(CCO)CCO)ccc(NCCCN(CCO)CCO)c21
InChIInChI=1S/C28H40N4O6/c33-17-13-31(14-18-34)11-3-9-29-23-7-8-24(30-10-4-12-32(15-19-35)16-20-36)26-25(23)27(37)21-5-1-2-6-22(21)28(26)38/h1-2,5-8,29-30,33-36H,3-4,9-20H2
InChIKeyFCEQXEPJANMTHA-UHFFFAOYSA-N
MW528.65 g/mol
LogP0.64
Rot. Bonds18

About 1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione

1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione (PubChem CID 11375969) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is 1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione
PubChem CID11375969
Molecular FormulaC28H40N4O6
Molecular Weight528.65 g/mol
Exact Mass528.29
IUPAC Name1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCCCN(CCO)CCO)ccc(NCCCN(CCO)CCO)c21
InChIInChI=1S/C28H40N4O6/c33-17-13-31(14-18-34)11-3-9-29-23-7-8-24(30-10-4-12-32(15-19-35)16-20-36)26-25(23)27(37)21-5-1-2-6-22(21)28(26)38/h1-2,5-8,29-30,33-36H,3-4,9-20H2
InChIKeyFCEQXEPJANMTHA-UHFFFAOYSA-N
XLogP0.64
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 50.64
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione?
The IUPAC name of 1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione (CID 11375969) is 1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione?
The canonical SMILES for 1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NCCCN(CCO)CCO)ccc(NCCCN(CCO)CCO)c21.
What is the InChIKey of 1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione?
The InChIKey is FCEQXEPJANMTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O6/c33-17-13-31(14-18-34)11-3-9-29-23-7-8-24(30-10-4-12-32(15-19-35)16-20-36)26-25(23)27(37)21-5-1-2-6-22(21)28(26)38/h1-2,5-8,29-30,33-36H,3-4,9-20H2.
What are the key properties of 1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione?
1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione has a molecular weight of 528.65 g/mol, XLogP of 0.64, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione is sourced from PubChem (CID 11375969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).