Geometry & MOs

Info

ID:	402456
PubChem CID:	135056031
Reduced:	PO8C14H21 (1)
Stoich.:	AB8C14D21 (1)
Weight, g/mol:	488.172956
ΔH_f, kcal/mol:	-392.63
Dipole, Da:	5.92
IP(EA), eV:	-9.49(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E,3S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1-methoxy-3-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-1-en-1-olate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCCCC(C(C(=O)COP(=O)(O)O)O)O

DOS

IR

Vibrations