Geometry & MOs

Info

ID:	165090
PubChem CID:	74499331
Reduced:	O2N5C27H32 (1)
Stoich.:	A2B5C27D32 (1)
Weight, g/mol:	459.239616
ΔH_f, kcal/mol:	17.05
Dipole, Da:	6.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752031
Charge, e:	1

Chem-info

IUPAC name:

methyl 1-benzyl-2-oxo-8-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-aza-8-azoniaspiro[4.5]decane-4-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)C2=CC=CC3=C2OC(C3)CNC(=O)C4=CC=C(C=C4)N5CC[NH+](CC5)C)C

DOS

IR

Vibrations