Geometry & MOs

Info

ID:	138704
PubChem CID:	52413097
Reduced:	ClO2N4C22H32 (1)
Stoich.:	AB2C4D22E32 (1)
Weight, g/mol:	405.250181
ΔH_f, kcal/mol:	-31.95
Dipole, Da:	15.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767832
Charge, e:	1

Chem-info

IUPAC name:

1-[3-(benzylcarbamoylamino)-3-oxopropyl]-N-(3-methoxypropyl)piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C[NH+]2CCC(CC2)C(=O)NCCCOC)Cl)CC3=CC=CC=C3

DOS

IR

Vibrations