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(-) Scopolamine methyl nitrate

CAT: 0024-sc-264301Size: 1 gDry Ice: NoHazardous: No
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CAS Number
6106-46-3

Chemical Information

Methscopolamine nitrate

See also: Methscopolamine Nitrate (annotation moved to).

CAS Number6106-46-3
PubChem CID657297
IUPAC Name[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate nitrate
Molecular FormulaC18H24N2O7
Molecular Weight380.4
Topological Polar Surface Area122
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity472
SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[N+](=O)([O-])[O-]
InChI
InChI=1S/C18H24NO4.NO3/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1/t12?,13-,14-,15+,16-,17+;/m1./s1
InChIKey
BSQIVYOSLFLSGE-OZVSTBQFSA-N
Chemical Structure
2D Structure
2D structure of Methscopolamine nitrate
CAS: 6106-46-3
CID: 657297
Formula: C18H24N2O7
MW: 380.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass380.15835111
Monoisotopic Mass380.15835111
Topological Polar Surface Area122 Ų
Heavy Atom Count27
Formal Charge0
Complexity472
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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TRC-M325400-5MG2-Methyl-4-nitrophenylguanidine Nitrate
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