Geometry & MOs

Info

ID:	311901
PubChem CID:	126599142
Reduced:	N2O7H31C32 (1)
Stoich.:	A2B7C31D32 (1)
Weight, g/mol:	400.353917
ΔH_f, kcal/mol:	-196.17
Dipole, Da:	5.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.240648
Charge, e:	3

Chem-info

IUPAC name:

4-methyl-4-[4-methyl-1,6-bis(4-methylmorpholin-4-ium-4-yl)hexan-3-yl]morpholin-4-ium

Drug info:

PubChemData

Smile

COC(=O)CC1CN(C1)C2=CC3=C(C=C2)C(=C4C=CC(=[N+]5CC(C5)CC(=O)OC)C=C4O3)C6=CC=CC=C6C(=O)O

DOS

IR

Vibrations