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Details

Stereochemistry RACEMIC
Molecular Formula C56H78N2O16.2Cl
Molecular Weight 1106.128
Optical Activity ( + / - )
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DOXACURIUM CHLORIDE, (±)-

SMILES

[Cl-].[Cl-].COC1=CC(C[C@@H]2C3=C(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]4(C)CCC5=C([C@H]4CC6=CC(OC)=C(OC)C(OC)=C6)C(OC)=C(OC)C(OC)=C5)C=C(OC)C(OC)=C3OC)=CC(OC)=C1OC

InChI

InChIKey=APADFLLAXHIMFU-QLLVEZNJSA-L
InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m1../s1

HIDE SMILES / InChI

Molecular Formula C56H78N2O16
Molecular Weight 1035.2223
Charge 2
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 2 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
MOL RATIO 2 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
Z9O6U941GQ
Record Status Validated (UNII)
Record Version