ContaminantDB: dodecanamide, N,N'-(9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo(1,1'-bianthracene)-4,4'-diyl)bis-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:41:57 UTC

Update Date

2016-11-09 01:23:15 UTC

Accession Number

CHEM044936

Identification

Common Name

dodecanamide, N,N'-(9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo(1,1'-bianthracene)-4,4'-diyl)bis-

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅₂H₆₀N₂O₆

Average Molecular Mass

809.060 g/mol

Monoisotopic Mass

808.445 g/mol

CAS Registry Number

136897-58-0

IUPAC Name

N-{4'-[(1-hydroxydodecylidene)amino]-9,9',10,10'-tetraoxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-4-yl}dodecanimidic acid

Traditional Name

N-{4'-[(1-hydroxydodecylidene)amino]-9,9',10,10'-tetraoxo-[1,1'-bianthracene]-4-yl}dodecanimidic acid

SMILES

CCCCCCCCCCCC(O)=NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(C=C1)C1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(C=C1)N=C(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C52H60N2O6/c1-3-5-7-9-11-13-15-17-19-29-43(55)53-41-33-31-35(45-47(41)51(59)39-27-23-21-25-37(39)49(45)57)36-32-34-42(54-44(56)30-20-18-16-14-12-10-8-6-4-2)48-46(36)50(58)38-26-22-24-28-40(38)52(48)60/h21-28,31-34H,3-20,29-30H2,1-2H3,(H,53,55)(H,54,56)

InChI Key

ZKKKLLCZQLMYEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Aryl ketone
N-arylamide
Fatty amide
Fatty acyl
Vinylogous amide
Carboxamide group
Ketone
Secondary carboxylic acid amide
Carboxylic acid derivative
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.6e-05 g/L	ALOGPS
logP	7.9	ALOGPS
logP	14.85	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	0.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.46 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	244.69 m³·mol⁻¹	ChemAxon
Polarizability	98.58 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0000009250-a70ad789fdd5ff4a5836	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6s-1700079300-8915106567cb31ab5d93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7900045300-27ddad13c0b5d75219a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0100000190-783653a3fe7099d1f0ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-0800009370-00d25063341a3fb1b72a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-6600903100-f5faf9600bc9c8aa1d49	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

57348154

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

dodecanamide, N,N'-(9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo(1,1'-bianthracene)-4,4'-diyl)bis- (CHEM044936)

Structure for CHEM044936: dodecanamide, N,N'-(9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo(1,1'-bianthracene)-4,4'-diyl)bis-