Geometry & MOs

Info

ID:	133271
PubChem CID:	51501889
Reduced:	N2O4C25H31 (1)
Stoich.:	A2B4C25D31 (1)
Weight, g/mol:	418.178511
ΔH_f, kcal/mol:	-105.54
Dipole, Da:	4.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753446
Charge, e:	1

Chem-info

IUPAC name:

(4R)-6-chloro-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidin-1-ium]-4-ol

Drug info:

PubChemData

Smile

CCN1C=C(C2=CC=CC=C21)[C@H](C[NH+]3CCC4(CC3)C[C@H](C5=C(O4)C=CC(=C5)O)O)O

DOS

IR

Vibrations