Geometry & MOs

Info

ID:	9591
PubChem CID:	91274
Reduced:	ClNO2S2C20H26 (1)
Stoich.:	ABC2D2E20F26 (1)
Weight, g/mol:	411.109349
ΔH_f, kcal/mol:	-83.1
Dipole, Da:	6.07
IP(EA), eV:	-8.78(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C.Cl

DOS

IR

Vibrations