1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione

C22H25NO4 — CID 12678915

IUPAC1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
SMILESCCCCCCCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H25NO4/c1-2-3-4-5-6-9-12-23-16-13-17(24)18-19(22(16)27)21(26)15-11-8-7-10-14(15)20(18)25/h7-8,10-11,13,23-24,27H,2-6,9,12H2,1H3
InChIKeyKSXIWONMMYSQNX-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.65
Rot. Bonds8

About 1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione

1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione (PubChem CID 12678915) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
PubChem CID12678915
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
SMILESCCCCCCCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H25NO4/c1-2-3-4-5-6-9-12-23-16-13-17(24)18-19(22(16)27)21(26)15-11-8-7-10-14(15)20(18)25/h7-8,10-11,13,23-24,27H,2-6,9,12H2,1H3
InChIKeyKSXIWONMMYSQNX-UHFFFAOYSA-N
XLogP4.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 155527535
2-(hexadecylamino)phenol
CID 154256819
2-(octadecylamino)-6-phenylphenol
CID 138395030
2-bromo-3-(heptylamino)naphthalene-1,4-dione
CID 171665801
2-bromo-3-(octylamino)naphthalene-1,4-dione
CID 171665818
4-decoxy-1,2-dihydroxyanthracene-9,10-dione
CID 134215182
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate
CID 142627071
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione
CID 90068729
1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile
CID 154139528
1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide
CID 174052624

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione?
The IUPAC name of 1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione (CID 12678915) is 1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione?
The canonical SMILES for 1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione is CCCCCCCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione?
The InChIKey is KSXIWONMMYSQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-2-3-4-5-6-9-12-23-16-13-17(24)18-19(22(16)27)21(26)15-11-8-7-10-14(15)20(18)25/h7-8,10-11,13,23-24,27H,2-6,9,12H2,1H3.
What are the key properties of 1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione?
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione has a molecular weight of 367.45 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione is sourced from PubChem (CID 12678915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).