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Benzoquinamide hydrochloride

CAT: 0931-T9881-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T9881-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
113-69-9
Target
Others, Adrenergic Receptor
Related Pathways
Neuroscience, Others, GPCR/G Protein
Purity
0.9956
Bioactivity
Benzoquinamide hydrochloride (3-carbamoyl-N, N-diethyl-1,3,4,6,7,11b-hexahydro-9,11-dimethoxy-2H-benzo[a]quinolizin-2-yl acetate hydrochloride) is an antiemetic agent and increases intra-arterial pressure due to the increased peripheral vascular resistance.
Smiles
CC(OC1CC2C3=CC(OC)=C(OC)C=C3CCN2CC1C(N(CC)CC)=O)=O.Cl
Molecular Formula
C22H33ClN2O5
Molecular Weight
440.96
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Benzquinamide Hydrochloride

See also: Benzquinamide (has active moiety).

CAS Number113-69-9
PubChem CID76963258
IUPAC Name[(2R,3R,11bS)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] acetate;hydrochloride
Molecular FormulaC22H33ClN2O5
Molecular Weight441.0
Topological Polar Surface Area68.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity582
SMILES
CCN(CC)C(=O)[C@@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@H]1OC(=O)C)OC)OC.Cl
InChI
InChI=1S/C22H32N2O5.ClH/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25;/h10-11,17-19H,6-9,12-13H2,1-5H3;1H/t17-,18+,19-;/m1./s1
InChIKey
KZLNXGBVFTWMPS-CVEUAIMDSA-N
Chemical Structure
2D Structure
2D structure of Benzquinamide Hydrochloride
CAS: 113-69-9
CID: 76963258
Formula: C22H33ClN2O5
MW: 441.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass440.2077999
Monoisotopic Mass440.2077999
Topological Polar Surface Area68.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity582
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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