Geometry & MOs

Info

ID:	133807
PubChem CID:	51591272
Reduced:	O2N4C25H37 (1)
Stoich.:	A2B4C25D37 (1)
Weight, g/mol:	391.270916
ΔH_f, kcal/mol:	-34.3
Dipole, Da:	2.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.834043
Charge, e:	1

Chem-info

IUPAC name:

N-[(2R)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)[NH+](CC1=CC=CC=C1)CC2(CCN(CC2)C(=O)C3=CN=C(N=C3)C(C)(C)C)O

DOS

IR

Vibrations