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115-51-5 molecular structure
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(3-carbamoyl-3,3-diphenylpropyl)(ethyl)dimethylazanium bromide

ChemBase ID: 130398
Molecular Formular: C20H27BrN2O
Molecular Mass: 391.34518
Monoisotopic Mass: 390.13067549
SMILES and InChIs

SMILES:
[Br-].O=C(N)C(c1ccccc1)(c1ccccc1)CC[N+](CC)(C)C
Canonical SMILES:
CC[N+](CCC(c1ccccc1)(c1ccccc1)C(=O)N)(C)C.[Br-]
InChI:
InChI=1S/C20H26N2O.BrH/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14H,4,15-16H2,1-3H3,(H-,21,23);1H
InChIKey:
VTAGVKVPFBOVRM-UHFFFAOYSA-N

Cite this record

CBID:130398 http://www.chembase.cn/molecule-130398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-carbamoyl-3,3-diphenylpropyl)(ethyl)dimethylazanium bromide
IUPAC Traditional name
(3-carbamoyl-3,3-diphenylpropyl)(ethyl)dimethylazanium bromide
Synonyms
Ambutonium bromide
γ-(Αminocarbonyl)-N-ethyl-N,N-dimethyl-γ-phenylbenzenepropanaminium Bromide
(3-Carbamoyl-3,3-diphenylpropyl)ethyldimethylammonium Bromide
4-Dimethylamino-2,2-diphenylbutyramide Ethyl Bromide
Aludrox SA
BL 700
BL 700B
R 100
CAS Number
115-51-5
PubChem SID
162224677
PubChem CID
8276
ATC CODE
A03CA07
Chemspider ID
7977
Wikipedia Title
Ambutonium_bromide

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
A576000 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.206354  H Acceptors
H Donor LogD (pH = 5.5) -1.052036 
LogD (pH = 7.4) -1.0520344  Log P -1.052036 
Molar Refractivity 107.1565 cm3 Polarizability 37.35984 Å3
Polar Surface Area 43.09 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

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - A576000 external link
A new anticholinergic drug. The new drug was superior to 0.6 mg. of atropine sulfate orally in its effects on gastric secretion and on gastric motility.

REFERENCES

REFERENCES

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  • • Attwood, D., et al.: J. Pharmacy Pharmacol., 28, 407 (1976)
  • • Kuhnert-Brandstaetter, M., et al.: Scientia Pharmaceutica, 46, 180 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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