1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione

C20H21NO6 — CID 23189083

IUPAC1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cccc2N(CC(O)CO)CC(O)CO
InChIInChI=1S/C20H21NO6/c22-10-12(24)8-21(9-13(25)11-23)17-7-3-6-16-18(17)20(27)15-5-2-1-4-14(15)19(16)26/h1-7,12-13,22-25H,8-11H2
InChIKeyXXOJYPILQZQPPO-UHFFFAOYSA-N
MW371.39 g/mol
LogP-0.03
Rot. Bonds7

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

1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione (PubChem CID 23189083) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione
PubChem CID23189083
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cccc2N(CC(O)CO)CC(O)CO
InChIInChI=1S/C20H21NO6/c22-10-12(24)8-21(9-13(25)11-23)17-7-3-6-16-18(17)20(27)15-5-2-1-4-14(15)19(16)26/h1-7,12-13,22-25H,8-11H2
InChIKeyXXOJYPILQZQPPO-UHFFFAOYSA-N
XLogP-0.03
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione?
The IUPAC name of 1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione (CID 23189083) is 1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione.
What is the SMILES notation for 1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione?
The canonical SMILES for 1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1cccc2N(CC(O)CO)CC(O)CO.
What is the InChIKey of 1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione?
The InChIKey is XXOJYPILQZQPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c22-10-12(24)8-21(9-13(25)11-23)17-7-3-6-16-18(17)20(27)15-5-2-1-4-14(15)19(16)26/h1-7,12-13,22-25H,8-11H2.
What are the key properties of 1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione?
1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione has a molecular weight of 371.39 g/mol, XLogP of -0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,3-dihydroxypropyl)amino]anthracene-9,10-dione is sourced from PubChem (CID 23189083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).