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Asenapine N-Oxide

CAT: 0572-TRC-A788010-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A788010-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128949-51-9
Hazard Statement
Toxic if swallowed.
Smiles
C[N+]1([O-])CC2C(C1)c3cc(Cl)ccc3Oc4ccccc24
Molecular Formula
C17 H16 Cl N O2
Molecular Weight
301.77
InChI
InChI=1S/C17H16ClNO2/c1-19(20)9-14-12-4-2-3-5-16(12)21-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

CID 14577087
CAS Number128949-51-9
PubChem CID14577087
IUPAC Name9-chloro-4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
Molecular FormulaC17H16ClNO2
Molecular Weight301.8
XLogP3.2
Topological Polar Surface Area27.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity406
SMILES
C[N+]1(CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24)[O-]
InChI
InChI=1S/C17H16ClNO2/c1-19(20)9-14-12-4-2-3-5-16(12)21-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
InChIKey
NKNYMFHSPDODLJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 14577087
CAS: 128949-51-9
CID: 14577087
Formula: C17H16ClNO2
MW: 301.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.8
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass301.0869564
Monoisotopic Mass301.0869564
Topological Polar Surface Area27.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity406
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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