Geometry & MOs

Info

ID:	47141
PubChem CID:	10529925
Reduced:	N2P2O3C28H44 (1)
Stoich.:	A2B2C3D28E44 (1)
Weight, g/mol:	370.249452
ΔH_f, kcal/mol:	-171.68
Dipole, Da:	3.44
IP(EA), eV:	-8.3(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl (E)-5-[(3R,4aR,7S)-1-amino-7-(2-phenylethyl)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-3-yl]pent-4-enoate

Drug info:

PubChemData

Smile

CC1=CP(C(=C1)P(=O)(N2CCOCC2)N3CCOCC3)C4=C(C=C(C=C4C(C)C)C(C)C)C(C)C

DOS

IR

Vibrations