Geometry & MOs

Info

ID:	165074
PubChem CID:	74494827
Reduced:	SN3O3C20H26 (1)
Stoich.:	AB3C3D20E26 (1)
Weight, g/mol:	388.266068
ΔH_f, kcal/mol:	-72.36
Dipole, Da:	2.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758517
Charge, e:	2

Chem-info

IUPAC name:

4-[1-(cyclohex-3-en-1-ylmethyl)piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine

Drug info:

PubChemData

Smile

CC(C(=O)NC1=C(C2=C(S1)CCC2)C(=O)N)[NH+](C)CCOC3=CC=CC=C3

DOS

IR

Vibrations