Geometry & MOs

Info

ID:	446684
PubChem CID:	135276923
Reduced:	NSO2C18H37 (1)
Stoich.:	ABC2D18E37 (1)
Weight, g/mol:	574.23786
ΔH_f, kcal/mol:	-156.25
Dipole, Da:	5.36
IP(EA), eV:	-9.41(0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

CCCCCCCC(CCCCCCC)N1CCCS1(=O)=O

DOS

IR

Vibrations