ContaminantDB: Pipothiazine palmitate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:53:33 UTC

Update Date

2016-11-09 01:16:09 UTC

Accession Number

CHEM020186

Identification

Common Name

Pipothiazine palmitate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Piportil depot	Kegg
2-(1-{3-[2-(dimethylsulfamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoic acid	Generator
2-(1-{3-[2-(dimethylsulphamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoate	Generator
2-(1-{3-[2-(dimethylsulphamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoic acid	Generator
2-[1-[3-[2-(Dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoic acid	Generator
2-[1-[3-[2-(Dimethylsulphamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoate	Generator
2-[1-[3-[2-(Dimethylsulphamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoic acid	Generator
Pipotiazin retard	MeSH
Pipothiazin palmitate	MeSH
Pipothiazine palmitate	MeSH
PIPOTIAZINE palmitic acid	Generator

Chemical Formula

C₄₀H₆₃N₃O₄S₂

Average Molecular Mass

714.080 g/mol

Monoisotopic Mass

713.426 g/mol

CAS Registry Number

37517-26-3

IUPAC Name

2-(1-{3-[2-(dimethylsulfamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoate

Traditional Name

pipotiazine palmitate

SMILES

CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)S(=O)(=O)N(C)C)CC1

InChI Identifier

InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3

InChI Key

KTOYYUONFQWSMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Alkyldiarylamine
Diarylthioether
Aryl thioether
Tertiary aliphatic/aromatic amine
Fatty acid ester
Para-thiazine
Piperidine
Organosulfonic acid amide
Fatty acyl
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Azacycle
Thioether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Amine
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	2.7e-05 g/L	ALOGPS
logP	8.46	ALOGPS
logP	10.05	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	70.16 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	207.71 m³·mol⁻¹	ChemAxon
Polarizability	86.8 Å³	ChemAxon
Number of Rings	4	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	splash10-08fr-0151705900-10507dcf527cb5863c2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0671-0651901000-5b2c11d99e14764edc9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000b-2947000000-afc0c7ee785b6d94779a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dr-0090201700-3e50d0852cc9ba972ea9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0091201000-1e934b3a8278859402f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-7792001000-8ae98f5ffdf08616f431	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

DBSALT001196

HMDB ID

HMDB0256583

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

34634

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

Pipothiazine palmitate (CHEM020186)

Structure for CHEM020186: Pipothiazine palmitate