Geometry & MOs

Info

ID:	134013
PubChem CID:	51625638
Reduced:	O2N6C26H37 (1)
Stoich.:	A2B6C26D37 (1)
Weight, g/mol:	462.298134
ΔH_f, kcal/mol:	50.82
Dipole, Da:	4.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.041947
Charge, e:	1

Chem-info

IUPAC name:

4-[(S)-(4-benzylpiperazin-4-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline

Drug info:

PubChemData

Smile

CCC(C)(C)N1C(=NN=N1)[C@@H](C2=CC(=C(C=C2)OC)OC)N3CC[NH+](CC3)CC4=CC=CC=C4

DOS

IR

Vibrations