Geometry & MOs

Info

ID:	134002
PubChem CID:	51624874
Reduced:	O2N4C15H25 (1)
Stoich.:	A2B4C15D25 (1)
Weight, g/mol:	324.23995
ΔH_f, kcal/mol:	-14.85
Dipole, Da:	9.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755090
Charge, e:	1

Chem-info

IUPAC name:

(2S,5aS,8aR)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,3,4,5a,6,7,8,8a-octahydro-1H-pyrrolo[3,2-e][1,4]diazepin-1-ium-5-one

Drug info:

PubChemData

Smile

C[NH+]1[C@@H]2CCN([C@@H]2C(=O)NC[C@@H]1CCC(=O)NCC#C)C

DOS

IR

Vibrations