Geometry & MOs

Info

ID:	220934
PubChem CID:	85240630
Reduced:	BrO2N5C9H11 (1)
Stoich.:	AB2C5D9E11 (1)
Weight, g/mol:	499.306451
ΔH_f, kcal/mol:	-13.39
Dipole, Da:	1.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.915245
Charge, e:	0

Chem-info

IUPAC name:

[2-dodecanoyloxy-4-oxo-4-(2-phenoxyethoxy)butyl]-trimethylazanium;chloride

Drug info:

PubChemData

Smile

CC(C1=NC2C(=[N+](C(=O)N(C2=O)C)C)N=N1)Br

DOS

IR

Vibrations