Geometry & MOs

Info

ID:	62851
PubChem CID:	26737260
Reduced:	N2O5C22H29 (1)
Stoich.:	A2B5C22D29 (1)
Weight, g/mol:	400.199822
ΔH_f, kcal/mol:	-103.77
Dipole, Da:	4.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.287783
Charge, e:	0

Chem-info

IUPAC name:

(NZ)-N-[(2S,3R,6R)-2,6-bis(3,4-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine

Drug info:

PubChemData

Smile

C[C@@H]\1[C@H]([NH2+][C@H](C/C1=N/O)C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations