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162254683 molecular structure
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bis(13C)methyl({3-[(2E)-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene](1-13C)propyl})amine hydrochloride

ChemBase ID: 160548
Molecular Formular: C20H24ClN
Molecular Mass: 316.84222451
Monoisotopic Mass: 316.16979197
SMILES and InChIs

SMILES:
Cl.C1Cc2c(/C(=C\C[13CH2]N([13CH3])[13CH3])/c3c1cccc3)cccc2
Canonical SMILES:
[13CH3]N([13CH2]C/C=C/1\c2ccccc2CCc2c1cccc2)[13CH3].Cl
InChI:
InChI=1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-12H,7,13-15H2,1-2H3;1H/i1+1,2+1,15+1;
InChIKey:
KFYRPLNVJVHZGT-DGIKSOBDSA-N

Cite this record

CBID:160548 http://www.chembase.cn/molecule-160548.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(13C)methyl({3-[(2E)-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene](1-13C)propyl})amine hydrochloride
IUPAC Traditional name
bis(13C)methyl({3-[(2E)-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene](1-13C)propyl})amine hydrochloride
Synonyms
3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine-13C3 Hydrochloride
Adepril-13C3
Amineurin-13C3
Domical-13C3
Elavil-13C3
Endep-13C3
Euplit-13C3
Laroxyl-13C3
Tryptanol-13C3
Tryptizol-13C3
Amitriptyline-13C3 Hydrochloride
PubChem SID
162254683
PubChem CID
71313374

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A633353 external link Add to cart
PubChem 71313374 external link
Data Source Data ID Price
TRC
A633353 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313374 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3778014  LogD (pH = 7.4) 2.477238 
Log P 4.809535  Molar Refractivity 101.5072 cm3
Polarizability 35.254482 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A633353 external link
Labelled Amitriptyline (A633352). Antidepressant.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Blessel, K.W., et al.: Anal. Profiles Drug Subs., 3, 127 (1974)
  • • Tobe, A., et al.: Arzneim.-Forsch., 31, 1278 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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