Geometry & MOs

Info

ID:	149079
PubChem CID:	53788750
Reduced:	N2S2C23H23 (1)
Stoich.:	A2B2C23D23 (1)
Weight, g/mol:	842.663881
ΔH_f, kcal/mol:	88.6
Dipole, Da:	2.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.207926
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2R)-2,3-di(icos-2-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

Drug info:

PubChemData

Smile

CCC1=C2C(=CC=C1)SC(=[N+]2CC)C=CC=CCC3=NC4=CC=CC=C4S3

DOS

IR

Vibrations