Geometry & MOs

Info

ID:	46734
PubChem CID:	10526793
Reduced:	NSO6C22H27 (1)
Stoich.:	ABC6D22E27 (1)
Weight, g/mol:	433.167142
ΔH_f, kcal/mol:	-230.88
Dipole, Da:	3.23
IP(EA), eV:	-9.62(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(3-amino-2-methylbenzimidazol-1-ium-1-yl)acetate;2,4,6-trimethylbenzenesulfonate

Drug info:

PubChemData

Smile

CC(C)C[C@@H]1[C@H](OS(=O)(=O)O1)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations