Geometry & MOs

Info

ID:	137717
PubChem CID:	52248938
Reduced:	N2O2C22H35 (1)
Stoich.:	A2B2C22D35 (1)
Weight, g/mol:	402.312053
ΔH_f, kcal/mol:	-91.1
Dipole, Da:	10.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.069243
Charge, e:	1

Chem-info

IUPAC name:

2-methyl-N-[(2S)-4-methyl-1-[4-(4-methylpiperidin-1-ium-1-yl)butylamino]-1-oxopentan-2-yl]benzamide

Drug info:

PubChemData

Smile

C[C@H]1CCC[NH+](C1)CCCCNC(=O)CCC(=O)C2=C(C=CC(=C2)C)C

DOS

IR

Vibrations