Geometry & MOs

Info

ID:	133514
PubChem CID:	51538653
Reduced:	O2N5C20H28 (1)
Stoich.:	A2B5C20D28 (1)
Weight, g/mol:	391.241925
ΔH_f, kcal/mol:	3.22
Dipole, Da:	3.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756120
Charge, e:	1

Chem-info

IUPAC name:

(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(thian-4-yl)-7-aza-2-azoniaspiro[4.5]decane

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)C2(CCN(CC2)CC3=NC(=NO3)C4=CC=CC=C4)C(=O)N

DOS

IR

Vibrations