Geometry & MOs

Info

ID:	173692
PubChem CID:	75670076
Reduced:	SN2O5C22H24 (1)
Stoich.:	AB2C5D22E24 (1)
Weight, g/mol:	445.317866
ΔH_f, kcal/mol:	-152.69
Dipole, Da:	9.04
IP(EA), eV:	-9.2(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 2-[[1-[4-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]piperidin-4-yl]amino]-3-methylpentanoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3

DOS

IR

Vibrations