1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione

C22H25BrN2O4 — CID 90068729

IUPAC1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione
SMILESCCCCCCCCNc1ccc(O)c2c1C(=O)c1c(O)cc(Br)c(N)c1C2=O
InChIInChI=1S/C22H25BrN2O4/c1-2-3-4-5-6-7-10-25-13-8-9-14(26)17-16(13)21(28)18-15(27)11-12(23)20(24)19(18)22(17)29/h8-9,11,25-27H,2-7,10,24H2,1H3
InChIKeyCQTBHQOYHTWJNL-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.99
Rot. Bonds8

About 1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione

1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione (PubChem CID 90068729) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is 1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione
PubChem CID90068729
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Name1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione
SMILESCCCCCCCCNc1ccc(O)c2c1C(=O)c1c(O)cc(Br)c(N)c1C2=O
InChIInChI=1S/C22H25BrN2O4/c1-2-3-4-5-6-7-10-25-13-8-9-14(26)17-16(13)21(28)18-15(27)11-12(23)20(24)19(18)22(17)29/h8-9,11,25-27H,2-7,10,24H2,1H3
InChIKeyCQTBHQOYHTWJNL-UHFFFAOYSA-N
XLogP4.99
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
CID 123883482
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
CID 57036046
4-bromo-2-ethyl-N-heptylaniline
CID 81292359
1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
CID 143270488
2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine
CID 132917339
2,5-dibromo-N-decylaniline
CID 63492917
2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
CID 53472810
1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione
CID 71442224
1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione
CID 122197323
1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 44541201

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione?
The IUPAC name of 1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione (CID 90068729) is 1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione?
The canonical SMILES for 1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione is CCCCCCCCNc1ccc(O)c2c1C(=O)c1c(O)cc(Br)c(N)c1C2=O.
What is the InChIKey of 1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione?
The InChIKey is CQTBHQOYHTWJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-2-3-4-5-6-7-10-25-13-8-9-14(26)17-16(13)21(28)18-15(27)11-12(23)20(24)19(18)22(17)29/h8-9,11,25-27H,2-7,10,24H2,1H3.
What are the key properties of 1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione?
1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione has a molecular weight of 461.36 g/mol, XLogP of 4.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione is sourced from PubChem (CID 90068729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).