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

C27H38N4O6 — CID 139659299

IUPAC1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione
SMILESCCCOCCc1ccc(O)c2c1C(=O)c1c(NCCNCCO)ccc(NCCNCCO)c1C2=O
InChIInChI=1S/C27H38N4O6/c1-2-16-37-17-7-18-3-6-21(34)25-22(18)26(35)23-19(30-10-8-28-12-14-32)4-5-20(24(23)27(25)36)31-11-9-29-13-15-33/h3-6,28-34H,2,7-17H2,1H3
InChIKeyYODHBQQUUULABT-UHFFFAOYSA-N
MW514.62 g/mol
LogP1.12
Rot. Bonds17

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

1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione (PubChem CID 139659299) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione
PubChem CID139659299
Molecular FormulaC27H38N4O6
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC Name1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione
SMILESCCCOCCc1ccc(O)c2c1C(=O)c1c(NCCNCCO)ccc(NCCNCCO)c1C2=O
InChIInChI=1S/C27H38N4O6/c1-2-16-37-17-7-18-3-6-21(34)25-22(18)26(35)23-19(30-10-8-28-12-14-32)4-5-20(24(23)27(25)36)31-11-9-29-13-15-33/h3-6,28-34H,2,7-17H2,1H3
InChIKeyYODHBQQUUULABT-UHFFFAOYSA-N
XLogP1.12
TPSA152.18 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 51.12
H-Bond Donors ≤ 57
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-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione (CID 139659299) is 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione is CCCOCCc1ccc(O)c2c1C(=O)c1c(NCCNCCO)ccc(NCCNCCO)c1C2=O.
What is the InChIKey of 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione?
The InChIKey is YODHBQQUUULABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-2-16-37-17-7-18-3-6-21(34)25-22(18)26(35)23-19(30-10-8-28-12-14-32)4-5-20(24(23)27(25)36)31-11-9-29-13-15-33/h3-6,28-34H,2,7-17H2,1H3.
What are the key properties of 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione?
1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione has a molecular weight of 514.62 g/mol, XLogP of 1.12, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione is sourced from PubChem (CID 139659299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).