Geometry & MOs

Info

ID:	134060
PubChem CID:	51635437
Reduced:	O3N4C24H39 (1)
Stoich.:	A3B4C24D39 (1)
Weight, g/mol:	376.250121
ΔH_f, kcal/mol:	-81.31
Dipole, Da:	5.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.882993
Charge, e:	1

Chem-info

IUPAC name:

methyl-(2-phenylethyl)-[(3R)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]azanium

Drug info:

PubChemData

Smile

CCOC(=O)N1CCC(CC1)[NH+]2CCC[C@@H](C2)N3CCN(CC3)C4=CC=CC=C4OC

DOS

IR

Vibrations