Geometry & MOs

Info

ID:	164750
PubChem CID:	74446850
Reduced:	O2N8C25H29 (1)
Stoich.:	A2B8C25D29 (1)
Weight, g/mol:	475.220612
ΔH_f, kcal/mol:	129.87
Dipole, Da:	10.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.369945
Charge, e:	1

Chem-info

IUPAC name:

6-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]quinoline

Drug info:

PubChemData

Smile

CC(C)(C)N1C(=NN=N1)C(C2=CC3=C(C=C2)N=CC=C3)[NH+]4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations