Geometry & MOs

Info

ID:	15061
PubChem CID:	428304
Reduced:	N2S2F3O5C14H16 (1)
Stoich.:	A2B2C3D5E14F16 (1)
Weight, g/mol:	413.045273
ΔH_f, kcal/mol:	-305.07
Dipole, Da:	6.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.018102
Charge, e:	1

Chem-info

IUPAC name:

1-[(4-methylphenyl)sulfonylmethyl]pyridin-1-ium-2-amine;trifluoromethanesulfonic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)C[N+]2=CC=CC=C2N.C(F)(F)(F)S(=O)(=O)O

DOS

IR

Vibrations