Geometry & MOs

Info

ID:	134001
PubChem CID:	51624873
Reduced:	O2N4C22H31 (1)
Stoich.:	A2B4C22D31 (1)
Weight, g/mol:	293.197751
ΔH_f, kcal/mol:	15.73
Dipole, Da:	8.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785120
Charge, e:	1

Chem-info

IUPAC name:

3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-2-yl]-N-prop-2-ynylpropanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2CC[C@@H]3[C@H]2C(=O)NC[C@@H]([NH+]3C)CCC(=O)NCC#C

DOS

IR

Vibrations