Geometry & MOs

Info

ID:	193733
PubChem CID:	78432042
Reduced:	O2N6C22H37 (1)
Stoich.:	A2B6C22D37 (1)
Weight, g/mol:	431.31345
ΔH_f, kcal/mol:	-46.05
Dipole, Da:	4.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763700
Charge, e:	1

Chem-info

IUPAC name:

6-methyl-3-[(4-methylpiperidin-1-ium-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1CCC2C(C1)CC(C(=O)N2)C(C3=NN=NN3CC4CCCO4)[NH+]5CCCCC5

DOS

IR

Vibrations