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Physostigmine hemisulfate

CAT: 0024-sc-203661ASize: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-203661ASize:100 mg
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CAS Number
64-47-1

Chemical Information

Physostigmine Sulfate

See also: Physostigmine (has active moiety) ... View More ...

CAS Number64-47-1
PubChem CID6419928
IUPAC Namebis([(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate);sulfuric acid
Molecular FormulaC30H44N6O8S
Molecular Weight648.8
Topological Polar Surface Area173
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count45
Formal Charge0
Complexity484
SMILES
C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.OS(=O)(=O)O
InChI
InChI=1S/2C15H21N3O2.H2O4S/c2*1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;1-5(2,3)4/h2*5-6,9,13H,7-8H2,1-4H3,(H,16,19);(H2,1,2,3,4)/t2*13-,15+;/m11./s1
InChIKey
YYBNDIVPHIWTPK-KYJQVDHRSA-N
Chemical Structure
2D Structure
2D structure of Physostigmine Sulfate
CAS: 64-47-1
CID: 6419928
Formula: C30H44N6O8S
MW: 648.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight648.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass648.29413356
Monoisotopic Mass648.29413356
Topological Polar Surface Area173 Ų
Heavy Atom Count45
Formal Charge0
Complexity484
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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B6380-10Physostigmine hemisulfate
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