Geometry & MOs

Info

ID:	167336
PubChem CID:	74811177
Reduced:	OSN4C21H27 (1)
Stoich.:	ABC4D21E27 (1)
Weight, g/mol:	412.260017
ΔH_f, kcal/mol:	46.5
Dipole, Da:	2.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752397
Charge, e:	1

Chem-info

IUPAC name:

2-(3,4-dimethoxyphenyl)ethyl-methyl-[1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]azanium

Drug info:

PubChemData

Smile

CC1=C(N2C=CSC2=N1)C(=O)NC3CCC[NH+](C3)CCCC4=CC=CC=C4

DOS

IR

Vibrations