BIAdb Atracurium 1254

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BIAdb Atracurium 1254
Systematic (IUPAC) name
benzenesulfonate;5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
Identifiers
CAS number	?
ATC code	?
PubChem	23641207
Chemical data
Formula	C59H77N2O15S+
Mol. mass	1086.31208
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

Contents 1 Description 2 Source 3 Function 4 General Properties 5 External Links

[edit] Description

[edit] Source

N/A

[edit] Function

Neuromuscular blocking agent

[edit] General Properties

*Molecular Weight

1086.31208

*Exact Mass

1085.504466

*Molecular Formula

C₅₉H₇₇N₂O₁₅S+

*IUPAC NAME

benzenesulfonate;5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate

*Canonical Smiles

C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-]

*Isomeric Smiles

N/A

*XLogP

N/A

*Hydrogen bond donor

0

*Hydrogen bond acceptor

15

*Rotational Bond Count

26

*Topological Polar Surface Area

184

[edit] External Links

• Pubchem

Link to BIAdb Database