Geometry & MOs

Info

ID:	149986
PubChem CID:	53789669
Reduced:	N3O8C37H44 (1)
Stoich.:	A3B8C37D44 (1)
Weight, g/mol:	556.390994
ΔH_f, kcal/mol:	-277.84
Dipole, Da:	8.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.182566
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[2-[18-(2-methylsulfanylpyrimidin-4-yl)oxyoctadecan-3-yloxy]propoxy]ethoxy]ethanol

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC=CC1=CC=C(C=C1)C2=CC=[N+](C=C2)NC(=O)C3=CC=C(C=C3)C(=O)OC)CC(=O)OC(C)(C)C

DOS

IR

Vibrations