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Rapacuronium Bromide

CAT: 0024-sc-476988Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-476988Size:5 mg
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CAS Number
156137-99-4

Chemical Information

Rapacuronium Bromide
CAS Number156137-99-4
PubChem CID5311398
IUPAC Name[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate bromide
Molecular FormulaC37H61BrN2O4
Molecular Weight677.8
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count44
Formal Charge0
Complexity1030
SMILES
CCC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C.[Br-]
InChI
InChI=1S/C37H61N2O4.BrH/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2;/h6,27-33,35H,1,7-25H2,2-5H3;1H/q+1;/p-1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-;/m0./s1
InChIKey
LVQTUXZKLGXYIU-GWSNJHLMSA-M
Chemical Structure
2D Structure
2D structure of Rapacuronium Bromide
CAS: 156137-99-4
CID: 5311398
Formula: C37H61BrN2O4
MW: 677.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight677.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass676.38147
Monoisotopic Mass676.38147
Topological Polar Surface Area55.8 Ų
Heavy Atom Count44
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes