Geometry & MOs

Info

ID:	226966
PubChem CID:	87559254
Reduced:	OTiCl2C29H37 (1)
Stoich.:	ABC2D29E37 (1)
Weight, g/mol:	316.039893
ΔH_f, kcal/mol:	-85.71
Dipole, Da:	3.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.277328
Charge, e:	0

Chem-info

IUPAC name:

hydron;4-(3-methylimidazol-3-ium-1-yl)butane-2-sulfonic acid;sulfate

Drug info:

PubChemData

Smile

C[C-]1C=CC=C2C1=CC3=C(C=CC=C23)C.CC1=CC(=CC(=C1)O)C(C)(C)C.CC(=[Ti+])C.Cl.Cl

DOS

IR

Vibrations