Geometry & MOs

Info

ID:	138518
PubChem CID:	52379149
Reduced:	O2N4C21H33 (1)
Stoich.:	A2B4C21D33 (1)
Weight, g/mol:	379.249787
ΔH_f, kcal/mol:	-12.18
Dipole, Da:	3.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800513
Charge, e:	1

Chem-info

IUPAC name:

[1-(2-amino-2-oxoethyl)-2-methylindol-3-yl]methyl-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]azanium

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[C@@H](C)NCC2=CC(=C(C=C2)OCC[NH+]3CCCC3)OC

DOS

IR

Vibrations