1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione

C24H29NO5 — CID 66742729

IUPAC1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione
SMILESCCN(CC)CCCc1c(OC)c(OC)c(OC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H29NO5/c1-6-25(7-2)14-10-13-17-18-19(23(29-4)24(30-5)22(17)28-3)21(27)16-12-9-8-11-15(16)20(18)26/h8-9,11-12H,6-7,10,13-14H2,1-5H3
InChIKeyZPQMCGQDWOLYBX-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.76
Rot. Bonds9

About 1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione

1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione (PubChem CID 66742729) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione
PubChem CID66742729
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione
SMILESCCN(CC)CCCc1c(OC)c(OC)c(OC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H29NO5/c1-6-25(7-2)14-10-13-17-18-19(23(29-4)24(30-5)22(17)28-3)21(27)16-12-9-8-11-15(16)20(18)26/h8-9,11-12H,6-7,10,13-14H2,1-5H3
InChIKeyZPQMCGQDWOLYBX-UHFFFAOYSA-N
XLogP3.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione?
The IUPAC name of 1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione (CID 66742729) is 1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione?
The canonical SMILES for 1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione is CCN(CC)CCCc1c(OC)c(OC)c(OC)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione?
The InChIKey is ZPQMCGQDWOLYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-6-25(7-2)14-10-13-17-18-19(23(29-4)24(30-5)22(17)28-3)21(27)16-12-9-8-11-15(16)20(18)26/h8-9,11-12H,6-7,10,13-14H2,1-5H3.
What are the key properties of 1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione?
1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione has a molecular weight of 411.50 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-2,3,4-trimethoxyanthracene-9,10-dione is sourced from PubChem (CID 66742729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).