Geometry & MOs

Info

ID:

136636

PubChem CID:

52076450

Reduced:

ClOSN4C29H37 (1)

Stoich.:

ABCD4E29F37 (1)

Weight, g/mol:

537.245486

ΔHf, kcal/mol:

-1.05

Dipole, Da:

4.82

IP(EA), eV:

 -8.86(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

N-[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ium-1-ylethyl]-4-chloro-2-[(4-methylphenyl)methylsulfanyl]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CCN(CC)[C@H](CNC(=O)C1=CN=C(N=C1Cl)SCC2=CC=C(C=C2)C)C3=CC=C(C=C3)C(C)(C)C

DOS

IR

Vibrations