Geometry & MOs

Info

ID:	134012
PubChem CID:	51625050
Reduced:	O2N4C19H27 (1)
Stoich.:	A2B4C19D27 (1)
Weight, g/mol:	465.297799
ΔH_f, kcal/mol:	-43.44
Dipole, Da:	5.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.903785
Charge, e:	1

Chem-info

IUPAC name:

1-benzyl-4-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-ium

Drug info:

PubChemData

Smile

C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CN3CC[NH+](CC3)CC4=CC=CC=N4

DOS

IR

Vibrations