Geometry & MOs

Info

ID:	193732
PubChem CID:	78431630
Reduced:	N3C23H42 (1)
Stoich.:	A3B23C42 (1)
Weight, g/mol:	417.297799
ΔH_f, kcal/mol:	50.22
Dipole, Da:	4.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.092217
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C)[NH2+]CC[NH+]3CC[NH2+]CC3

DOS

IR

Vibrations