Geometry & MOs

Info

ID:	46911
PubChem CID:	10528309
Reduced:	S2N5O10C13H19 (1)
Stoich.:	A2B5C10D13E19 (1)
Weight, g/mol:	320.212673
ΔH_f, kcal/mol:	-347.1
Dipole, Da:	2.82
IP(EA), eV:	-9.77(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3R,4aR,7S)-3-phenyl-7-(2-phenylethyl)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-1-amine

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](C(O2)(COS(=O)(=O)C)COS(=O)(=O)C)N=[N+]=[N-])O

DOS

IR

Vibrations