ContaminantDB: Trimipramine maleate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:05:16 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018241

Identification

Common Name

Trimipramine maleate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10,11-Dihydro-N,N,beta-trimethyl-5H-dibenz(b,F)azepine-5-propanamine (Z)-2-butenedioate (1:1)	ChEBI
5-(3-(Dimethylamino)-2-methylpropyl)-10,11-dihydro-5H-dibenz(b,F)azepine maleate (1:1)	ChEBI
Surmontil	Kegg
10,11-Dihydro-N,N,b-trimethyl-5H-dibenz(b,F)azepine-5-propanamine (Z)-2-butenedioate (1:1)	Generator
10,11-Dihydro-N,N,b-trimethyl-5H-dibenz(b,F)azepine-5-propanamine (Z)-2-butenedioic acid (1:1)	Generator
10,11-Dihydro-N,N,beta-trimethyl-5H-dibenz(b,F)azepine-5-propanamine (Z)-2-butenedioic acid (1:1)	Generator
10,11-Dihydro-N,N,β-trimethyl-5H-dibenz(b,F)azepine-5-propanamine (Z)-2-butenedioate (1:1)	Generator
10,11-Dihydro-N,N,β-trimethyl-5H-dibenz(b,F)azepine-5-propanamine (Z)-2-butenedioic acid (1:1)	Generator
5-(3-(Dimethylamino)-2-methylpropyl)-10,11-dihydro-5H-dibenz(b,F)azepine maleic acid (1:1)	Generator
Trimipramine maleic acid	Generator
ApoTrimip	MeSH
Eldoral	MeSH
NovoTripramine	MeSH
Nu pharm brand OF trimipramine maleate	MeSH
Trimipramine maleate (1:1), (-)-isomer	MeSH
Trimipramine mesylate	MeSH
10,11 dihydro-N,N,beta-Trimethyl-5H-dibenz(b,F)azepine-5-propanamine	MeSH
Merck dura brand OF trimipramine maleate	MeSH
Novopharm brand OF trimipramine maleate	MeSH
Trimidura	MeSH
Trimipramine maleate (1:1), (+)-isomer	MeSH
Trimipraminneurazpharm	MeSH
Betapharm brand OF trimipramine maleate	MeSH
Aventis brand OF trimipramine maleate	MeSH
Odyssey brand OF trimipramine maleate	MeSH
Rhotrimine	MeSH
Stangyl	MeSH
Trimineurin maleate	MeSH
Trimipramin azu	MeSH
Trimipramin stada	MeSH
apo-Trimip	MeSH
Herphonal	MeSH
Hexal brand OF trimipramine	MeSH
Rhone poulenc rorer brand OF trimipramine maleate	MeSH
Trimeprimine	MeSH
Trimipramine aventis brand	MeSH
Trimipramine hexal brand	MeSH
Trimipramine, (-)-isomer	MeSH
Apotex brand OF trimipramine maleate	MeSH
Azupharma brand OF trimipramine maleate	MeSH
neuro Hexal brand OF trimipramine maleate	MeSH
Nu-pharm brand OF trimipramine maleate	MeSH
NuTrimipramine	MeSH
Trimipramine maleate (1:1)	MeSH
AWD.pharma brand OF trimipramine maleate	MeSH
Aventis brand OF trimipramine	MeSH
novo Tripramine	MeSH
novo-Tripramine	MeSH
Nu-trimipramine	MeSH
Rhodiapharm brand OF trimipramine maleate	MeSH
Surmontil maleate	MeSH
Trimipramine	MeSH
Trimipramine maleate (1:1), (+-)-isomer	MeSH
apo Trimip	MeSH
Nu trimipramine	MeSH
Trimineurin	MeSH
Trimipramine, (+-)-isomer	MeSH
Neurazpharm brand OF trimipramine maleate	MeSH
Rhone-poulenc rorer brand OF trimipramine maleate	MeSH
Stadapharm brand OF trimipramine maleate	MeSH
Temmler brand OF trimipramine maleate	MeSH
Trimipramin beta	MeSH
Trimipramin neurazpharm	MeSH
Trimipramin-neurazpharm	MeSH
Trimipramine monohydrochloride	MeSH
beta, Trimipramin	MeSH

Chemical Formula

C₂₄H₃₀N₂O₄

Average Molecular Mass

410.514 g/mol

Monoisotopic Mass

410.221 g/mol

CAS Registry Number

521-78-8

IUPAC Name

(2Z)-but-2-enedioic acid; (3-{2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}-2-methylpropyl)dimethylamine

Traditional Name

maleic acid; trimipramine

SMILES

[H]\C(=C(/[H])C(O)=O)C(O)=O.CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12

InChI Identifier

InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

InChI Key

YDGHCKHAXOUQOS-BTJKTKAUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Dibenzazepines

Direct Parent

Dibenzazepines

Alternative Parents

Substituents

Dibenzazepine
Alkyldiarylamine
Tertiary aliphatic/aromatic amine
Azepine
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Benzenoid
Fatty acyl
Fatty acid
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Azacycle
Amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

maleate salt (CHEBI:35030 )

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	0.026 g/L	ALOGPS
logP	4.67	ALOGPS
logP	4.76	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	9.42	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.02 m³·mol⁻¹	ChemAxon
Polarizability	35.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-052f-3940000000-801d2bb05abdf7c5e1c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-052f-3940000000-801d2bb05abdf7c5e1c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000900000-d85270d2fc8554a5ede0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000900000-d85270d2fc8554a5ede0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000900000-d85270d2fc8554a5ede0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-6bf62f4b0e238547890f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000900000-6bf62f4b0e238547890f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000900000-6bf62f4b0e238547890f	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

DBSALT000969

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

Trimipramine

Chemspider ID

Not Available

ChEBI ID

35030

PubChem Compound ID

Not Available

Kegg Compound ID

C14029

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Trimipramine maleate (CHEM018241)

Structure for CHEM018241: Trimipramine maleate