Geometry & MOs

Info

ID:	160225
PubChem CID:	57309571
Reduced:	SN2O2H16C21 (1)
Stoich.:	AB2C2D16E21 (1)
Weight, g/mol:	451.226668
ΔH_f, kcal/mol:	3.84
Dipole, Da:	2.58
IP(EA), eV:	-8.82(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

S-[5-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1-methylpiperidin-1-ium-1-carbonyl)pentyl] ethanethioate

Drug info:

PubChemData

Smile

CC1=CC=C(S1)C=C2C3=C(C=CC(=C3)C(=O)NC4=CC=CC=C4)NC2=O

DOS

IR

Vibrations