Geometry & MOs

Info

ID:	165776
PubChem CID:	74597277
Reduced:	SN2O5C16H22 (1)
Stoich.:	AB2C5D16E22 (1)
Weight, g/mol:	415.270916
ΔH_f, kcal/mol:	-192.52
Dipole, Da:	4.5
IP(EA), eV:	-8.71(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

CC1=C2CCC(=NC(=O)C3CCCN3S(=O)(=O)C)CC2OC(=C1)O

DOS

IR

Vibrations