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64228-79-1 molecular structure
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1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium

ChemBase ID: 613
Molecular Formular: C53H72N2O12++
Molecular Mass: 929.14498
Monoisotopic Mass: 928.50852575
SMILES and InChIs

SMILES:
O(c1cc2C([N+](CCc2cc1OC)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C(c2c(CC1)cc(OC)c(OC)c2)Cc1cc(OC)c(OC)cc1)C)C)Cc1cc(OC)c(OC)cc1)C
Canonical SMILES:
COc1cc2c(cc1OC)CC[N+](C2Cc1ccc(c(c1)OC)OC)(C)CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCc2c(C1Cc1ccc(c(c1)OC)OC)cc(c(c2)OC)OC
InChI:
InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2
InChIKey:
YXSLJKQTIDHPOT-UHFFFAOYSA-N

Cite this record

CBID:613 http://www.chembase.cn/molecule-613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
IUPAC Traditional name
atracurium
Synonyms
Atracurium
Atracurium besilate
CAS Number
64228-79-1
PubChem SID
46504689
160964076
PubChem CID
47319
CHEBI ID
2914
ATC CODE
M03AC04
CHEMBL
1360
Chemspider ID
43067
DrugBank ID
DB00732
Unique Ingredient Identifier
40AX66P76P
Wikipedia Title
Atracurium_besilate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 19.016506  H Acceptors 10 
H Donor LogD (pH = 5.5) -0.95903206 
LogD (pH = 7.4) -0.95903206  Log P -0.95903206 
Molar Refractivity 280.6772 cm3 Polarizability 100.60693 Å3
Polar Surface Area 126.44 Å2 Rotatable Bonds 26 
Lipinski's Rule of Five false 
Log P 3.41  LOG S -7.63 
Solubility (Water) 2.32e-05 g/l 

PROPERTIES

PROPERTIES

Physical Property Pharmacology Properties Bioassay(PubChem)
Solubility
Miscible expand Show data source
Admin Routes
IV expand Show data source
Bioavailability
100% (IV) expand Show data source
Half Life
17–21 minutes expand Show data source
Metabolism
Hofmann elimination (retro-Michael addition) and ester hydrolysis by nonspecific esterases expand Show data source
Protein Bound
82% expand Show data source
Legal Status
Worldwide: Prescription only medicine expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB00732 external link
Item Information
Drug Groups approved
Description A non-depolarizing neuromuscular blocking agent with short duration of action. Its lack of significant cardiovascular effects and its lack of dependence on good kidney function for elimination provide clinical advantage over alternate non-depolarizing neuromuscular blocking agents. [PubChem]
Indication For use, as an adjunct to general anesthesia, to facilitate endotracheal intubation and to provide skeletal muscle relaxation during surgery or mechanical ventilation.
Pharmacology Atracurium is a nondepolarizing skeletal muscle relaxant. Atracurium can be used most advantageously if muscle twitch response to peripheral nerve stimulation is monitored to assess degree of muscle relaxation. The duration of neuromuscular block produced by Atracurium is approximately one third to one half the duration of block by d-tubocurarine, metocurine, and pancuronium at initially equipotent doses. As with other nondepolarizing neuromuscular blockers, the time to onset of paralysis decreases and the duration of maximum effect increases with increasing doses of Atracurium. Repeated administration of maintenance doses of Atracurium has no cumulative effect on the duration of neuromuscular block if recovery is allowed to begin prior to repeat dosing. Moreover, the time needed to recover from repeat doses does not change with additional doses. Repeat doses can therefore be administered at relatively regular intervals with predictable results.
Toxicity Excessive doses can be expected to produce enhanced pharmacological effects. Overdosage may increase the risk of histamine release and cardiovascular effects, especially hypotension.
Affected Organisms
Humans and other mammals
Half Life The elimination half-life is approximately 20 minutes.
External Links
Wikipedia
RxList

REFERENCES

REFERENCES

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PATENTS

PATENTS

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