6,7-bis[(undecylamino)oxy]anthracene-2,3-dione

C36H54N2O4 — CID 137441091

IUPAC6,7-bis[(undecylamino)oxy]anthracene-2,3-dione
SMILESCCCCCCCCCCCNOc1cc2cc3c(cc2cc1ONCCCCCCCCCCC)=CC(=O)C(=O)C=3
InChIInChI=1S/C36H54N2O4/c1-3-5-7-9-11-13-15-17-19-21-37-41-35-27-31-23-29-25-33(39)34(40)26-30(29)24-32(31)28-36(35)42-38-22-20-18-16-14-12-10-8-6-4-2/h23-28,37-38H,3-22H2,1-2H3
InChIKeyJALAULFSQOPXRB-UHFFFAOYSA-N
MW578.84 g/mol
LogP7.38
Rot. Bonds24

About 6,7-bis[(undecylamino)oxy]anthracene-2,3-dione

6,7-bis[(undecylamino)oxy]anthracene-2,3-dione (PubChem CID 137441091) has the molecular formula C36H54N2O4 and a molecular weight of 578.84 g/mol. Its IUPAC name is 6,7-bis[(undecylamino)oxy]anthracene-2,3-dione.

Molecular Properties

Compound Name6,7-bis[(undecylamino)oxy]anthracene-2,3-dione
PubChem CID137441091
Molecular FormulaC36H54N2O4
Molecular Weight578.84 g/mol
Exact Mass578.41
IUPAC Name6,7-bis[(undecylamino)oxy]anthracene-2,3-dione
SMILESCCCCCCCCCCCNOc1cc2cc3c(cc2cc1ONCCCCCCCCCCC)=CC(=O)C(=O)C=3
InChIInChI=1S/C36H54N2O4/c1-3-5-7-9-11-13-15-17-19-21-37-41-35-27-31-23-29-25-33(39)34(40)26-30(29)24-32(31)28-36(35)42-38-22-20-18-16-14-12-10-8-6-4-2/h23-28,37-38H,3-22H2,1-2H3
InChIKeyJALAULFSQOPXRB-UHFFFAOYSA-N
XLogP7.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine
CID 130211709
4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid
CID 174516745
2-(docosylamino)cyclohexa-2,5-diene-1,4-dione
CID 146453650
N-hydroperoxynonan-1-amine
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CID 118072495
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CID 10556791
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Frequently Asked Questions

What is the IUPAC name of 6,7-bis[(undecylamino)oxy]anthracene-2,3-dione?
The IUPAC name of 6,7-bis[(undecylamino)oxy]anthracene-2,3-dione (CID 137441091) is 6,7-bis[(undecylamino)oxy]anthracene-2,3-dione.
What is the SMILES notation for 6,7-bis[(undecylamino)oxy]anthracene-2,3-dione?
The canonical SMILES for 6,7-bis[(undecylamino)oxy]anthracene-2,3-dione is CCCCCCCCCCCNOc1cc2cc3c(cc2cc1ONCCCCCCCCCCC)=CC(=O)C(=O)C=3.
What is the InChIKey of 6,7-bis[(undecylamino)oxy]anthracene-2,3-dione?
The InChIKey is JALAULFSQOPXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O4/c1-3-5-7-9-11-13-15-17-19-21-37-41-35-27-31-23-29-25-33(39)34(40)26-30(29)24-32(31)28-36(35)42-38-22-20-18-16-14-12-10-8-6-4-2/h23-28,37-38H,3-22H2,1-2H3.
What are the key properties of 6,7-bis[(undecylamino)oxy]anthracene-2,3-dione?
6,7-bis[(undecylamino)oxy]anthracene-2,3-dione has a molecular weight of 578.84 g/mol, XLogP of 7.38, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[(undecylamino)oxy]anthracene-2,3-dione is sourced from PubChem (CID 137441091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).