Geometry & MOs

Info

ID:	64209
PubChem CID:	29198461
Reduced:	ClSO2N3C22H26 (1)
Stoich.:	ABC2D3E22F26 (1)
Weight, g/mol:	457.203528
ΔH_f, kcal/mol:	-33.88
Dipole, Da:	5.09
IP(EA), eV:	-8.5(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3,4-dimethoxyphenyl)methylsulfonyl-[(2S)-2-(1H-indol-3-yl)-2-piperidin-1-ium-1-ylethyl]azanide

Drug info:

PubChemData

Smile

C1CCN(CC1)[C@H](CNS(=O)(=O)CC2=CC(=CC=C2)Cl)C3=CNC4=CC=CC=C43

DOS

IR

Vibrations