Geometry & MOs

Info

ID:	219027
PubChem CID:	85090384
Reduced:	N2O2C36H49 (1)
Stoich.:	A2B2C36D49 (1)
Weight, g/mol:	541.26281
ΔH_f, kcal/mol:	-87.07
Dipole, Da:	4.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.415700
Charge, e:	0

Chem-info

IUPAC name:

1-[5-[3-hydroxy-4-[5-(1-hydroxypropan-2-yl)oxolan-2-yl]pentan-2-yl]oxolan-2-yl]pentan-2-yl-trimethylazanium;iodide

Drug info:

PubChemData

Smile

CCCCCCCCC=CCCCCCCCOC(=O)C1=CC2=C(C=C1)NC3=C2C(=C4C=[N+](C=CC4=C3C)C)C

DOS

IR

Vibrations