Geometry & MOs

Info

ID:	182944
PubChem CID:	76959827
Reduced:	ON2Cl5H23C26 (1)
Stoich.:	AB2C5D23E26 (1)
Weight, g/mol:	798.669718
ΔH_f, kcal/mol:	6.96
Dipole, Da:	14.15
IP(EA), eV:	-8.77(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate;(3S)-3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCN2C=C[N+](=C2)C[C@@H](C3=C(C=C(C=C3)Cl)Cl)OCC4=C(C=C(C=C4)Cl)Cl.[Cl-]

DOS

IR

Vibrations