3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione

C24H25NO6 — CID 175991995

IUPAC3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione
SMILESCC(=O)CCCOc1cccc2c1C(=O)c1c(OCCCC(C)=O)cc(N)cc1C2=O
InChIInChI=1S/C24H25NO6/c1-14(26)6-4-10-30-19-9-3-8-17-21(19)24(29)22-18(23(17)28)12-16(25)13-20(22)31-11-5-7-15(2)27/h3,8-9,12-13H,4-7,10-11,25H2,1-2H3
InChIKeyDCYKAPILHMKFAJ-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.54
Rot. Bonds10

About 3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione

3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione (PubChem CID 175991995) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione
PubChem CID175991995
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione
SMILESCC(=O)CCCOc1cccc2c1C(=O)c1c(OCCCC(C)=O)cc(N)cc1C2=O
InChIInChI=1S/C24H25NO6/c1-14(26)6-4-10-30-19-9-3-8-17-21(19)24(29)22-18(23(17)28)12-16(25)13-20(22)31-11-5-7-15(2)27/h3,8-9,12-13H,4-7,10-11,25H2,1-2H3
InChIKeyDCYKAPILHMKFAJ-UHFFFAOYSA-N
XLogP3.54
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,8-bis(3-iodopropoxy)anthracene-9,10-dione
CID 634217
N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide
CID 155514530
2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide
CID 72944246
4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 172856128
N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide
CID 158910045
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
1-(2-hydroxyethoxy)anthracene-9,10-dione
CID 67340699
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anthracene-9,10-dione
CID 14472276
5-(2,6-dimethoxyphenoxy)pentan-2-one
CID 43793515
4-butoxy-2,5-bis[3-(diethylamino)propoxy]fluoren-9-one
CID 19594888
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione?
The IUPAC name of 3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione (CID 175991995) is 3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione.
What is the SMILES notation for 3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione?
The canonical SMILES for 3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione is CC(=O)CCCOc1cccc2c1C(=O)c1c(OCCCC(C)=O)cc(N)cc1C2=O.
What is the InChIKey of 3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione?
The InChIKey is DCYKAPILHMKFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-14(26)6-4-10-30-19-9-3-8-17-21(19)24(29)22-18(23(17)28)12-16(25)13-20(22)31-11-5-7-15(2)27/h3,8-9,12-13H,4-7,10-11,25H2,1-2H3.
What are the key properties of 3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione?
3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione has a molecular weight of 423.47 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione is sourced from PubChem (CID 175991995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).