Geometry & MOs

Info

ID:	230892
PubChem CID:	87572212
Reduced:	BrO6N9C52H58 (1)
Stoich.:	AB6C9D52E58 (1)
Weight, g/mol:	181.170474
ΔH_f, kcal/mol:	-141.62
Dipole, Da:	3.01
IP(EA), eV:	-8.34(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-butyl-3-(2-methylpropyl)imidazol-3-ium

Drug info:

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC(=C(N2)Br)C3=CC=C(C=C3)C4=CC=C(N4C5=CC=C(C=C5)C6CC6)C7=CC=C(C=C7)C8=CN=C(N8)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations