Pipothiazine palmitate (CHEM020186)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:53:33 UTC
Update Date2026-04-03 23:32:13 UTC
Accession NumberCHEM020186
Identification
Common NamePipothiazine palmitate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Piportil depotKegg
2-(1-{3-[2-(dimethylsulfamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoic acidGenerator
2-(1-{3-[2-(dimethylsulphamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoateGenerator
2-(1-{3-[2-(dimethylsulphamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoic acidGenerator
2-[1-[3-[2-(Dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoic acidGenerator
2-[1-[3-[2-(Dimethylsulphamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoateGenerator
2-[1-[3-[2-(Dimethylsulphamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoic acidGenerator
Pipotiazin retardMeSH
Pipothiazin palmitateMeSH
Pipothiazine palmitateMeSH
PIPOTIAZINE palmitic acidGenerator
Chemical FormulaC40H63N3O4S2
Average Molecular Mass714.080 g/mol
Monoisotopic Mass713.426 g/mol
CAS Registry Number37517-26-3
IUPAC Name2-(1-{3-[2-(dimethylsulfamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoate
Traditional Namepipotiazine palmitate
SMILESCCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)S(=O)(=O)N(C)C)CC1
InChI IdentifierInChI=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 KeyKTOYYUONFQWSMW-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazines
Sub ClassPhenothiazines
Direct ParentPhenothiazines
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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.7e-05 g/LALOGPS
logP8.46ALOGPS
logP10.05ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)8.86ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area70.16 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity207.71 m³·mol⁻¹ChemAxon
Polarizability86.8 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-0151705900-10507dcf527cb5863c2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0671-0651901000-5b2c11d99e14764edc9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-2947000000-afc0c7ee785b6d94779aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dr-0090201700-3e50d0852cc9ba972ea9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0091201000-1e934b3a8278859402f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7792001000-8ae98f5ffdf08616f431Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT001196
HMDB IDHMDB0256583
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID34634
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available