Geometry & MOs

Info

ID:	218460
PubChem CID:	85089484
Reduced:	N3O3C29H31 (1)
Stoich.:	A3B3C29D31 (1)
Weight, g/mol:	469.294057
ΔH_f, kcal/mol:	4.71
Dipole, Da:	4.24
IP(EA), eV:	-8.74(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1-amino-3-methyl-4-prop-2-enoxycarbonyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-7-yl)-8-phenylmethoxyoctan-2-olate

Drug info:

PubChemData

Smile

CCCCN1C(=CN=C1C2=CC=CC=C2)CN(CC=CC3=COC=C3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations