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Vobasine N4-oxide

CAT: 0931-T124736-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T124736-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
51666-18-3
Target
Others
Related Pathways
Others
Bioactivity
Vobasine N4-oxide is a useful organic compound for research related to life sciences. The catalog number is T124736 and the CAS number is 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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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