AG00IJVM

96946-42-8 | Isoquinolinium,2,2'-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-,(1R,1'R,2R,2'R)-, dibenzenesulfonate

AG00IJVM

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CAS Number	96946-42-8
Catalog Number	AG00IJVM(AGN-PC-0W6MAQ)
Chemical Name	Isoquinolinium,2,2'-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-,(1R,1'R,2R,2'R)-, dibenzenesulfonate
IUPAC Name	benzenesulfonate;5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
InChI	InChI=1S/C53H72N2O12.2C6H6O3S/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;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1
InChI Key	XXZSQOVSEBAPGS-DONVQRBFSA-L
MDL Number	MFCD00871018
Molecular Formula	C65H82N2O18S2
Molecular Weight	1243.4792
SMILES	O=C(OCCCCCOC(CC[N@+]1(C)[C@H](CC2=CC=C(OC)C(OC)=C2)C3=C(C=C(OC)C(OC)=C3)CC1)=O)CC[N@+]4(C)[C@H](CC5=CC=C(OC)C(OC)=C5)C6=C(C=C(OC)C(OC)=C6)CC4.O=S(C7=CC=CC=C7)([O-])=O.O=S(C8=CC=CC=C8)([O-])=O
UNII	80YS8O1MBS
Synonyms	51W89, cisatracurium, cisatracurium besilate, cisatracurium besylate, Nimbex, Cisatracurium besylate, Nimbex, Cisatracurium besilate, 96946-42-8, Cisatracurium (besylate), NIMBEX PRESERVATIVE FREE, UNII-80YS8O1MBS, 80YS8O1MBS, Atracurium besylate 1R-cis,1R'-cis form, Cisatracurium besylate [USAN], CHEBI:3721, 51W89, (1R-cis,1'R-cis)-Atracurium besylate, (1R,2R)-2-(2-Carboxyethyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-veratrylisoquinolinium benzenesulfonate, pentamethylene ester, Cisatracurium besilate (INN), Cisatracurium besilate [INN], Cisatracurium besylate (USAN), Isoquinolinium, 2,2'-(1,5-pentanediylbis(oxy(3-oxo-3,1-propanediyl)))bis(1-((3,4-dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, dibenzenesulfonate, (1R-(1alpha,2alpha(1'R(sup *),2'R(sup *))))-, Nimbium, Nimbex Forte, NCGC00017127-01, Cisatracurium besylate [USAN:BAN], Cisatracurii besilas, Cisatracurium-Kation, CAS-64228-81-5, Nimbex (TN), Cisatracurium Besylate Preservative Free, Besilato de cisatracurio, Besilate de cisatracurium, AC1L1XZG, AC1Q22ND, cisatracurium besylate(usan), cisatracurium-besylate-nimbex, SCHEMBL40669, cisatracurium dibenzenesulfonate, Cisatracurium besylate (Nimbex), CHEMBL1200641, KS-00000FXO, XXZSQOVSEBAPGS-DONVQRBFSA-L, HMS3715P04, EX-A2646, s2113, AKOS026750111, C53H72N2O12.2C6H5O3S, CCG-221271, CS-2471, DB00565, (1R,2R,1'R,2'R)-atracurium besylate, HY-13596, N769, C53H72N2O12.2(C6H5O3S), LS-178337, TL8006016, FT-0657467, SW222230-1, 51 W89, D00759, W-60404, Z2216208615, UNII-40AX66P76P component XXZSQOVSEBAPGS-DONVQRBFSA-L, UNII-Y78PS7MEDE component XXZSQOVSEBAPGS-DONVQRBFSA-L, Cisatracurium besilate, EuropePharmacopoeia (EP) Reference Standard, Cisatracurium besylate, United States Pharmacopeia (USP) Reference Standard, Cisatracurium for peak identification, EuropePharmacopoeia (EP) Reference Standard, Cisatracurium for system suitability, EuropePharmacopoeia (EP) Reference Standard, (1R,1'R,2R,2'R)-2,2'-((pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium) benzenesulfona, (1R,1'R,2R,2'R)-2,2'-((pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium) benzenesulfonate, (1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-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 dibenzenesulfonate, (1R,2R,1'R,2'R)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate, (1R-cis,1'R-cis)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate, benzenesulfonate; 5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate, Isoquinolinium,2,2'-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-,(1R,1'R,2R,2'R)-, dibenzenesulfonate, Cisatracurium, Atracurium besylate, Tracrium Preservative Free, D08ALK, C65H82N2O18S2, CID62886, Atracurium Besylate Preservative Free, ACN-028466, CS-O-01188, C65-H82-N2-O18-S2, Cisatracurium besylate, 99% - 10MG 10mg, C101584, (1S,2R)-1-(3,4-dimethoxybenzyl)-2-(3-(5-(3-((1R,2R)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium-2-yl)propanoyloxy)pentyloxy)-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2, 64228-79-1, Isoquinolinium, 2,2'-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,1'R,2R,2'R)-, benzenesulfonate (1:2), TE,

Complexity	1560
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	1242.5g/mol
Formal Charge	0
Heavy Atom Count	87
Hydrogen Bond Acceptor Count	18
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	1243.487g/mol
Monoisotopic Mass	1242.5g/mol
Rotatable Bond Count	26
Topological Polar Surface Area	258A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302
Packing Group	Ⅲ
Precautionary statements	P280-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

Lot Number