Geometry & MOs

Info

ID:	140411
PubChem CID:	52693179
Reduced:	SO3N4C26H32 (1)
Stoich.:	AB3C4D26E32 (1)
Weight, g/mol:	431.302216
ΔH_f, kcal/mol:	-66.97
Dipole, Da:	7.95
IP(EA), eV:	-8.66(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3S)-1-butanoyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2CCCC[C@H]2C3=NC4=CC=CC=C4N3C)S(=O)(=O)N5CCCCC5

DOS

IR

Vibrations