Geometry & MOs

Info

ID:	137165
PubChem CID:	52164407
Reduced:	ClO2N5C23H30 (1)
Stoich.:	AB2C5D23E30 (1)
Weight, g/mol:	424.27125
ΔH_f, kcal/mol:	-37.31
Dipole, Da:	3.59
IP(EA), eV:	-8.68(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-[[4-[(2-methylphenyl)methyl]piperazin-1-ium-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=CN=C(N=C1CN2CCN(CC2)CC3=CC=C(C=C3)Cl)N4CCCC4

DOS

IR

Vibrations