Geometry & MOs

Info

ID:	164749
PubChem CID:	74446689
Reduced:	OSN4C27H34 (1)
Stoich.:	ABC4D27E34 (1)
Weight, g/mol:	473.241347
ΔH_f, kcal/mol:	23.36
Dipole, Da:	5.53
IP(EA), eV:	-8.36(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]quinoline

Drug info:

PubChemData

Smile

CCN1CCCC1CN(CC2C=C3C=CC(=C(C3=NC2=O)C)C)C(=S)NC4=CC=CC(=C4)C

DOS

IR

Vibrations