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Vobasine N4-oxide

CAT: 0013-GTR19228959-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228959-01Size:1 mg
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Description
Vobasine N4-oxide (CAS 51666-18-3) is a research chemical used in life sciences. It serves as a biochemical tool for in vitro studies, particularly in pharmacological research investigating alkaloid derivatives and their potential biological activities.
CAS Number
51666-18-3
Smiles
COC (=O) C1C2CC (=O) c3[nH]c4ccccc4c3CC1[N+] (C) ([O-]) C\C2=C\C
Molecular Formula
C21H24N2O4
Molecular Weight
368.433
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Vobasine N4-oxide
CAS Number51666-18-3
PubChem CID14781544
IUPAC Namemethyl (15E)-15-ethylidene-17-methyl-17-oxido-12-oxo-10-aza-17-azoniatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Molecular FormulaC21H24N2O4
Molecular Weight368.4
XLogP1.9
Topological Polar Surface Area77.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity663
SMILES
C/C=C\1/C[N+](C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)(C)[O-]
InChI
InChI=1S/C21H24N2O4/c1-4-12-11-23(2,26)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)27-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-
InChIKey
SCBWVOFEDKLZRF-QCDXTXTGSA-N
Chemical Structure
2D Structure
2D structure of Vobasine N4-oxide
CAS: 51666-18-3
CID: 14781544
Formula: C21H24N2O4
MW: 368.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.4
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass368.17360725
Monoisotopic Mass368.17360725
Topological Polar Surface Area77.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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