Geometry & MOs

Info

ID:	167537
PubChem CID:	74844507
Reduced:	S2N3O6C19H26 (1)
Stoich.:	A2B3C6D19E26 (1)
Weight, g/mol:	415.249787
ΔH_f, kcal/mol:	-186.28
Dipole, Da:	6.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.879168
Charge, e:	1

Chem-info

IUPAC name:

5-(3-methoxyphenyl)-4-[1-(2-methylbut-2-enyl)piperidin-1-ium-4-yl]-2-pyridin-4-ylpyrimidine

Drug info:

PubChemData

Smile

CC1CS(=O)(=O)N(C1=O)C2=CC(=C(C=C2)S(=O)(=O)NCC(C3=CC=CO3)[NH+](C)C)C

DOS

IR

Vibrations