Geometry & MOs

Info

ID:	176781
PubChem CID:	76098659
Reduced:	N3O7C37H48 (1)
Stoich.:	A3B7C37D48 (1)
Weight, g/mol:	302.079836
ΔH_f, kcal/mol:	-193.96
Dipole, Da:	6.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.993069
Charge, e:	0

Chem-info

IUPAC name:

[2-cyanoethylperoxy(hydroxy)phosphoryl]oxy-di(propan-2-yl)azanium;chloride

Drug info:

PubChemData

Smile

CCCCN(C1=CC=CC(=C1)C[N+](C)(C)C)C(=O)CN2CC(C(C2CCOC3=CC=CC=C3OC)C(=O)O)C4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations