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Sempervirine methochloride

CAT: 0804-HY-135037Size: 1 EachDry Ice: NoHazardous: No
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Description
Sempervirine methochloride is an alkaloid[1].
CAS Number
6484-78-2
UNSPSC
12352005
Hazard Statement
H315-H319
Target
Biochemical Assay Reagents
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/sempervirine-methochloride.html
Smiles
CN1C2=C(C=C[N+]3=CC4=C(CCCC4)C=C32)C5=C1C=CC=C5.[Cl-]
Molecular Formula
C20H19ClN2
Molecular Weight
322.83
Precautions
P264-P280-P302+P352-P305+P351+P338-P362+P364
References & Citations
[1]WOODWARD RB, et al. The synthesis of sempervirine methochloride. J Am Chem Soc. 1949 Jan;71 (1) :379.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Sempervirine methochloride
CAS Number6484-78-2
PubChem CID44727248
IUPAC Name3-methyl-16,17,18,19-tetrahydroyohimban-13-ium chloride
Molecular FormulaC20H19ClN2
Molecular Weight322.8
Topological Polar Surface Area9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count23
Formal Charge0
Complexity422
SMILES
CN1C2=CC=CC=C2C3=C1C4=[N+](C=C3)C=C5CCCCC5=C4.[Cl-]
InChI
InChI=1S/C20H19N2.ClH/c1-21-18-9-5-4-8-16(18)17-10-11-22-13-15-7-3-2-6-14(15)12-19(22)20(17)21;/h4-5,8-13H,2-3,6-7H2,1H3;1H/q+1;/p-1
InChIKey
HIROAYNAUQCTHO-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Sempervirine methochloride
CAS: 6484-78-2
CID: 44727248
Formula: C20H19ClN2
MW: 322.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass322.1236763
Monoisotopic Mass322.1236763
Topological Polar Surface Area9 Ų
Heavy Atom Count23
Formal Charge0
Complexity422
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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