Geometry & MOs

Info

ID:	136622
PubChem CID:	52075031
Reduced:	N3O5C26H40 (1)
Stoich.:	A3B5C26D40 (1)
Weight, g/mol:	488.336256
ΔH_f, kcal/mol:	-177.61
Dipole, Da:	6.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.227646
Charge, e:	2

Chem-info

IUPAC name:

3-[[1-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-1-ium-4-carbonyl]amino]propyl-diethylazanium

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)C2=NC(=C(O2)C)C[NH+]3CCC(CC3)C(=O)NCCCOC(C)C)OC

DOS

IR

Vibrations