Palonosetron N-oxide

C₁₉H₂₄N₂O₂CAS 813425-83-1312.41 g/mol

Open in Covalent MOL file

Amide Lactam Quaternary ammonium

Properties

Molecular formula: C₁₉H₂₄N₂O₂
Molar mass: 312.41 g/mol
Exact mass: 312.1838 Da
logP: 2.67Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

813425-83-1

SMILES

C1C[C@@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@@H]4C[N+]5(CCC4CC5)[O-]

InChIKey

IQQIWUDYGYXXEA-BGAFOXLKSA-N

InChI

InChI=1S/C19H24N2O2/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-20(19)17-12-21(23)9-7-13(17)8-10-21/h2,4,6,13,15,17H,1,3,5,7-12H2/t13?,15-,17-,21?/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.72 (dd, J = 7.7, 1.6 Hz, 1H), 7.31 (m, J = 7.7, 1.6 Hz, 1H), 7.22 (m, J = 7.7 Hz, 1H), 4.02 (q, J = 7.0 Hz, 1H), 3.69 (d, J = 7.0 Hz, 2H), 3.43 (d, J = 7.0 Hz, 2H), 3.15 (t, J = 7.0 Hz, 4H), 3.05 (quint, J = 7.0 Hz, 1H), 2.77 (t, J = 7.0 Hz, 2H), 1.80 (m, J = 7.0 Hz, 2H), 1.80 (m, J = 7.0 Hz, 2H), 1.80 (sext, J = 7.0 Hz, 1H), 1.52 (q, J = 7.0 Hz, 4H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 164.8, 146.7, 142.2, 131.3, 131.2, 125.9, 124.4, 68.5, 61.5, 55.7, 51.6, 46.2, 42.4, 29.4, 29.3, 28.7, 22.3.

[M + H]+

[M + H]+ Calcd for C19H25N2O2 313.1911

[M + Na]+

[M + Na]+ Calcd for C19H24N2NaO2 335.1730

[M − H]−

[M − H]− Calcd for C19H23N2O2 311.1765

Elemental analysis

Anal. Calcd for C19H24N2O2: C, 73.05; H, 7.74; N, 8.97.

Weigh it out

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Work with Palonosetron N-oxide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Palonosetron135729-61-266 % similar Palonosetron hydrochloride135729-62-363 % similar (R,S)-Palonosetron hydrochloride135755-51-063 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Praziquantel55268-74-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook