ContaminantDB: bisdequalinium

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:34:34 UTC

Update Date

2026-08-22 14:04:55 UTC

Accession Number

CHEM045676

Identification

Common Name

bisdequalinium

Class

Small Molecule

Description

bisdequalinium belongs to the aminoquinolines and derivatives, a subclass of quinolines and derivatives within the organic compounds. It is categorized as an organoheterocyclic compound with the formula C40H58N4. With an average molecular weight of 594.93 g/mol, bisdequalinium is a heavy molecule.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈N₄

Average Molecular Mass

594.931 g/mol

Monoisotopic Mass

594.465 g/mol

CAS Registry Number

16776-40-2

IUPAC Name

39,42-dimethyl-20,31-diaza-1,12-diazoniapentacyclo[30.6.2.212,19.013,18.033,38]dotetraconta-1(39),12(42),13,15,17,19(41),32(40),33,35,37-decaene

Traditional Name

39,42-dimethyl-1,12,20,31-tetraazapentacyclo[30.6.2.2^{12,19}.0^{13,18}.0^{33,38}]dotetraconta-13,15,17,19,31,33,35,37,39,41-decaene-20,31-diium

SMILES

CC1=CC2=[NH+]CCCCCCCCCC[NH+]=C3C=C(C)N(CCCCCCCCCCN1C1=CC=CC=C21)C1=CC=CC=C31

InChI Identifier

InChI=1S/C40H56N4/c1-33-31-37-35-23-15-17-25-39(35)43(33)29-21-13-9-5-6-10-14-22-30-44-34(2)32-38(36-24-16-18-26-40(36)44)42-28-20-12-8-4-3-7-11-19-27-41-37/h15-18,23-26,31-32H,3-14,19-22,27-30H2,1-2H3/p+2

InChI Key

ZFWYZPJOMMIRAM-UHFFFAOYSA-P

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

4-aminoquinolines

Alternative Parents

Substituents

4-aminoquinoline
Secondary aliphatic/aromatic amine
Methylpyridine
Pyridine
Pyridinium
Benzenoid
Heteroaromatic compound
Azacycle
Secondary amine
Organonitrogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.3e-05 g/L	ALOGPS
logP	2.74	ALOGPS
logP	10.59	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	11.35	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	34.42 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	216.78 m³·mol⁻¹	ChemAxon
Polarizability	74.53 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

159796

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

bisdequalinium (CHEM045676)

Structure for CHEM045676: bisdequalinium