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N-Methyl Naltrexone Sulfate

CAT: 0572-TRC-M493185-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M493185-10MGSize:10 mg
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CAS Number
1067643-19-9
Synonyms
(5alpha)-17-(cyclopropylmethyl)-4,5-epoxy-14-hydroxy-17-methyl-6-oxo-3-(sulfooxy)-morphinanium
Hazard Statement
Harmful if swallowed
Smiles
C[N+]1(CC2CC2)CC[C@]34[C@H]5Oc6c(OS(=O)(=O)[O-])ccc(C[C@@H]1[C@]3(O)CCC5=O)c46
Molecular Formula
C21 H25 N O7 S
Molecular Weight
435.491
InChI
InChI=1S/C21H25NO7S/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-15(29-30(25,26)27)18(17)28-19(20)14(23)6-7-21(20,24)16(22)10-13/h4-5,12,16,19,24H,2-3,6-11H2,1H3/t16-,19+,20+,21-,22?/m1/s1
Additionnal Information
IUPAC name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] sulfate

Chemical Information

N-Methyl Naltrexone Sulfate
CAS Number1067643-19-9
PubChem CID169444203
IUPAC Name[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] sulfate
Molecular FormulaC21H25NO7S
Molecular Weight435.5
XLogP0.9
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity871
SMILES
C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OS(=O)(=O)[O-])O4)O)CC6CC6
InChI
InChI=1S/C21H25NO7S/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-15(29-30(25,26)27)18(17)28-19(20)14(23)6-7-21(20,24)16(22)10-13/h4-5,12,16,19,24H,2-3,6-11H2,1H3/t16-,19+,20+,21-,22?/m1/s1
InChIKey
SFSKDPJZGSPJJC-GAAHOAFPSA-N
Chemical Structure
2D Structure
2D structure of N-Methyl Naltrexone Sulfate
CAS: 1067643-19-9
CID: 169444203
Formula: C21H25NO7S
MW: 435.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.5
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass435.13517331
Monoisotopic Mass435.13517331
Topological Polar Surface Area121 Ų
Heavy Atom Count30
Formal Charge0
Complexity871
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
CS-O-38446N-Methyl Naltrexone Sulfate
282444-01N-Methyl naltrexone bromide
AR-N08259-01N-Methyl Naltrexone Glucuronide
459376N-Methyl Naltrexone-d3 Bromide
461297O-Isobutyryl N-Methyl Naltrexone Iodide
459461-01N-Methyl-O-methylcyclopropyl-Naltrexone Bromide
459377-01N-Methyl Naltrexone-O-ethyl Carbonate
419486-012,2’-Bis (N-Methyl Naltrexone) Dibromide
CS-T-986897-Dihydroxy-N-methyl Naltrexone Bromide-d3
461298O-Isobutyryl N-Methyl Naltrexone-d3 Iodide

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