ContaminantDB: azaspirium

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:34:31 UTC

Update Date

2026-04-04 18:22:39 UTC

Accession Number

CHEM045675

Identification

Common Name

azaspirium

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄NO₅

Average Molecular Mass

382.435 g/mol

Monoisotopic Mass

382.165 g/mol

CAS Registry Number

Not Available

IUPAC Name

11',17'-dimethoxy-2',7'-dioxo-13'-oxa-1lambda5-spiro[piperidine-1,5'-tetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadecane]-1'(10'),3'(8'),11',14',16'-pentaen-1-ylium

Traditional Name

11',17'-dimethoxy-2',7'-dioxo-13'-oxa-1lambda5-spiro[piperidine-1,5'-tetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadecane]-1'(10'),3'(8'),11',14',16'-pentaen-1-ylium

SMILES

COC1=C2OC=CC2=C(OC)C2=C1CC1=C(C[N+]3(CCCCC3)CC1=O)C2=O

InChI Identifier

InChI=1S/C22H24NO5/c1-26-20-13-6-9-28-22(13)21(27-2)15-10-14-16(19(25)18(15)20)11-23(12-17(14)24)7-4-3-5-8-23/h6,9H,3-5,7-8,10-12H2,1-2H3/q+1

InChI Key

ZXIDLENYHWELSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Naphthalene
Benzofuran
Anisole
Aryl ketone
Alkyl aryl ether
Piperidine
Benzenoid
Furan
Tetraalkylammonium salt
Quaternary ammonium salt
Heteroaromatic compound
Ketone
Ether
Oxacycle
Azacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic salt
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	0.0084 g/L	ALOGPS
logP	2.44	ALOGPS
logP	-1.9	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.74 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	116.09 m³·mol⁻¹	ChemAxon
Polarizability	41.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-ab2c8b4d8ae0d582a035	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0il0-0209000000-cdaa123e7deb24c86bbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-5904000000-dd2827bcf18dc27264fd	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

Not Available

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

azaspirium (CHEM045675)

Structure for CHEM045675: azaspirium