1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione

C24H29NO4 — CID 90068747

IUPAC1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
SMILESCCCCCCCCCCOc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H29NO4/c1-2-3-4-5-6-7-8-11-14-29-19-15-18(26)20-21(22(19)25)24(28)17-13-10-9-12-16(17)23(20)27/h9-10,12-13,15,26H,2-8,11,14,25H2,1H3
InChIKeyVRBOJBISZYTYCJ-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.27
Rot. Bonds10

About 1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione

1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione (PubChem CID 90068747) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
PubChem CID90068747
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
SMILESCCCCCCCCCCOc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H29NO4/c1-2-3-4-5-6-7-8-11-14-29-19-15-18(26)20-21(22(19)25)24(28)17-13-10-9-12-16(17)23(20)27/h9-10,12-13,15,26H,2-8,11,14,25H2,1H3
InChIKeyVRBOJBISZYTYCJ-UHFFFAOYSA-N
XLogP5.27
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione
CID 21423399
4-decoxy-1,2-dihydroxyanthracene-9,10-dione
CID 134215182
1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione
CID 57184138
4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid
CID 3019955
1-amino-2-[2-[3-(dimethylamino)phenyl]ethoxy]-4-hydroxyanthracene-9,10-dione
CID 23521870
4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione
CID 53241264
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione
CID 19089713
2-tridecoxyphenol
CID 67178320
1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane
CID 157277200
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione?
The IUPAC name of 1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione (CID 90068747) is 1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione?
The canonical SMILES for 1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione is CCCCCCCCCCOc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione?
The InChIKey is VRBOJBISZYTYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-2-3-4-5-6-7-8-11-14-29-19-15-18(26)20-21(22(19)25)24(28)17-13-10-9-12-16(17)23(20)27/h9-10,12-13,15,26H,2-8,11,14,25H2,1H3.
What are the key properties of 1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione?
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione has a molecular weight of 395.50 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 90068747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).