Geometry & MOs

Info

ID:	165565
PubChem CID:	74568062
Reduced:	O2N3C21H30 (1)
Stoich.:	A2B3C21D30 (1)
Weight, g/mol:	376.213735
ΔH_f, kcal/mol:	-24.33
Dipole, Da:	3.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.904103
Charge, e:	1

Chem-info

IUPAC name:

methyl-[[3-(4-oxo-4a,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)phenyl]methyl]-(pyrazin-2-ylmethyl)azanium

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1CN2CC[NH+](CC2CCO)CC3=CC=CC=N3

DOS

IR

Vibrations