1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione

C18H17NO5 — CID 21297122

IUPAC1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione
SMILESCCCN(OC)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H17NO5/c1-3-8-19(24-2)12-9-13(20)14-15(18(12)23)17(22)11-7-5-4-6-10(11)16(14)21/h4-7,9,20,23H,3,8H2,1-2H3
InChIKeyIWQNUZABFPYYPG-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.65
Rot. Bonds4

About 1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione

1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione (PubChem CID 21297122) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione
PubChem CID21297122
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione
SMILESCCCN(OC)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H17NO5/c1-3-8-19(24-2)12-9-13(20)14-15(18(12)23)17(22)11-7-5-4-6-10(11)16(14)21/h4-7,9,20,23H,3,8H2,1-2H3
InChIKeyIWQNUZABFPYYPG-UHFFFAOYSA-N
XLogP2.65
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione?
The IUPAC name of 1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione (CID 21297122) is 1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione.
What is the SMILES notation for 1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione?
The canonical SMILES for 1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione is CCCN(OC)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione?
The InChIKey is IWQNUZABFPYYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-3-8-19(24-2)12-9-13(20)14-15(18(12)23)17(22)11-7-5-4-6-10(11)16(14)21/h4-7,9,20,23H,3,8H2,1-2H3.
What are the key properties of 1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione?
1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione has a molecular weight of 327.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione is sourced from PubChem (CID 21297122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).