Geometry & MOs

Info

ID:	167284
PubChem CID:	74803085
Reduced:	OSN4C25H32 (1)
Stoich.:	ABC4D25E32 (1)
Weight, g/mol:	429.268808
ΔH_f, kcal/mol:	-5.47
Dipole, Da:	3.24
IP(EA), eV:	-8.72(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-propan-2-yl-1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrrolidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)CN2CC(CC2C(=O)NC(C)C)SC3=NC4=CC=CC=C4N3

DOS

IR

Vibrations