Geometry & MOs

Info

ID:	193294
PubChem CID:	78372670
Reduced:	SO2N3C20H26 (1)
Stoich.:	AB2C3D20E26 (1)
Weight, g/mol:	459.273321
ΔH_f, kcal/mol:	-16.88
Dipole, Da:	13.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754642
Charge, e:	2

Chem-info

IUPAC name:

methyl 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-6-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2NNC([NH+]2C3=CC=CC=C3)SCC(=O)O

DOS

IR

Vibrations