Geometry & MOs

Info

ID:	42819
PubChem CID:	8150054
Reduced:	OSN3C22H27 (1)
Stoich.:	ABC3D22E27 (1)
Weight, g/mol:	400.169488
ΔH_f, kcal/mol:	-8.18
Dipole, Da:	3.01
IP(EA), eV:	-8.44(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(3,4-dimethoxyphenyl)ethyl-methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)CN4CCCCCCC4)C

DOS

IR

Vibrations