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palonosetron hydrochloride

palonosetron hydrochloride

CAS: 135729-62-3

Formula: C19H25ClN2O

SMILES: Cl[H].[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2

IUPAC: (5S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),9(13),10-trien-2-one hydrochloride

InChI: InChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17+;/m0./s1

Composition: C (68.56%), H (7.57%), Cl (10.65%), N (8.42%), O (4.81%)

Molar Mass: 332.87

Atom Count: 48

Heavy Atom Count: 23

Properties
Properties
Common Names palonosetron hydrochloride
Aromatic Ring Count 1
Asymmetric Atom Count 2
Exact Mass 332.1655411
Formal Charge 0
FSP3 0.63
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey OLDRWYVIKMSFFB-SSPJITILSA-N
Lipinski's Rule of Five 1
Molar Refractivity 88.52
Topological Polar Surface Area 23.55
Polarizability 33.79
Ring Count 5
Rotatable Bond Count 1

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