Geometry & MOs

Info

ID:	168642
PubChem CID:	74998013
Reduced:	SN3O4C21H31 (1)
Stoich.:	AB3C4D21E31 (1)
Weight, g/mol:	561.428085
ΔH_f, kcal/mol:	-154.83
Dipole, Da:	4.33
IP(EA), eV:	-9.08(0.01)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[[1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-4-[3-[4-(2-methyltetrazolidin-2-ium-5-yl)phenyl]propyl]piperidin-4-ol

Drug info:

PubChemData

Smile

C1CCC(CC1)C(=O)NC(CSCCCC(=O)NO)C(=O)NCC2=CC=CC=C2

DOS

IR

Vibrations