CAS 64228-78-0

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Also known as: 64228-78-0, Atracurium dioxalate, Cisatracurium oxalate, 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoate;oxalic acid, Pentamethylene bis(1-(3,4-dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxy-1h-isoquinoline-2-propionate), dioxalate, Einecs 264-741-3

Molecular Formula

C₅₅H₇₀N₂O₂₀

Molecular Weight

1079.1 g/mol

InChI Key

NGJVDNJEQWIMBU-UHFFFAOYSA-N

1 2D Structure

CAS 64228-78-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid

2.1.2 InChI

InChI=1S/C51H66N2O12.2C2H2O4/c1-56-42-14-12-34(28-44(42)58-3)26-40-38-32-48(62-7)46(60-5)30-36(38)16-20-52(40)22-18-50(54)64-24-10-9-11-25-65-51(55)19-23-53-21-17-37-31-47(61-6)49(63-8)33-39(37)41(53)27-35-13-15-43(57-2)45(29-35)59-4;2*3-1(4)2(5)6/h12-15,28-33,40-41H,9-11,16-27H2,1-8H3;2*(H,3,4)(H,5,6)

2.1.3 InChI Key

NGJVDNJEQWIMBU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2CCC(=O)OCCCCCOC(=O)CCN4CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)OC)OC)OC.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 64228-78-0

2. Atracurium Dioxalate

3. Cisatracurium Oxalate

4. 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoate;oxalic Acid

5. Pentamethylene Bis(1-(3,4-dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxy-1h-isoquinoline-2-propionate), Dioxalate

6. Einecs 264-741-3

7. Atracuriumdioxalate

8. Dtxsid30867062

9. Bcp22907

10. Mfcd11618009

11. Akos015951366

12. Ac-24188

13. As-75189

14. Pentamethylene Bis[1-(3,4-dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxy-1h-isoquinoline-2-propionate] Dioxalate

15. Db-050237

16. Ft-0655115

17. Ft-0694090

18. B0371-336184

19. 5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}propanoyl)oxy]pentyl 3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}propanoate; Bis(oxalic Acid)

20. Cis-atracurium Oxalate Pound>>atracurium Besylate Ep Impurity B;(r,r)-n,n Inverted Exclamation Mark -didemethyl Atracurium Oxalate;atracurium Dioxalate

21. Pentamethylene Bis[1-(3,4-dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxy-1h-isoquinoline-2-propionate], Dioxalate;pentamethylene Bis[1-(3,4-dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxy-1h-isoquinoline-2-propionate] Dioxalate

2.3 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₅₅H₇₀N₂O₂₀
Molecular Weight	1079.1 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	28
Exact Mass	1078.45219263 g/mol
Monoisotopic Mass	1078.45219263 g/mol
Topological Polar Surface Area	282 Å²
Heavy Atom Count	77
Formal Charge	0
Complexity	1370
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3