Geometry & MOs

Info

ID:	231081
PubChem CID:	87572592
Reduced:	SN8O13H48C49 (1)
Stoich.:	AB8C13D48E49 (1)
Weight, g/mol:	293.108565
ΔH_f, kcal/mol:	-413.65
Dipole, Da:	11.53
IP(EA), eV:	-8.52(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-ethyl-1-methylpyridin-1-ium;4-methylbenzenesulfonate

Drug info:

Smile

COC1=CC2=C(C=C1)C=CC(=O)N2CCC(=O)NC[C@@H]3CN(C(=O)O3)C4=CC5=C(C=C4)OCCO5.COC1=CC2=C(C=C1)N=CC(=O)N2CCC(=O)NC[C@@H]3CN(C(=O)O3)C4=CC5=C(C=C4)SCC(=O)N5

DOS

IR

Vibrations