Geometry & MOs

Info

ID:	192532
PubChem CID:	78282126
Reduced:	N2S3O4H12C17 (1)
Stoich.:	A2B3C4D12E17 (1)
Weight, g/mol:	321.217818
ΔH_f, kcal/mol:	-24.94
Dipole, Da:	4.53
IP(EA), eV:	-9.06(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2,4-dimethyl-5-[2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(O1)CSC2=NC(=O)C3C(=CSC3=N2)C4=CC=CS4

DOS

IR

Vibrations