Geometry & MOs

Info

ID:	136632
PubChem CID:	52076080
Reduced:	ClSO2N4C22H29 (1)
Stoich.:	ABC2D4E22F29 (1)
Weight, g/mol:	495.198535
ΔH_f, kcal/mol:	-42.02
Dipole, Da:	4.87
IP(EA), eV:	-8.9(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-benzylsulfanyl-4-chloro-N-[(2R)-2-(4-ethylphenyl)-2-piperidin-1-ium-1-ylethyl]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CCCCSC1=NC=C(C(=N1)Cl)C(=O)NC[C@@H](C2=CC=C(C=C2)OC)N3CCCC3

DOS

IR

Vibrations