Geometry & MOs

Info

ID:	174836
PubChem CID:	75820313
Reduced:	BrON2C19H28 (1)
Stoich.:	ABC2D19E28 (1)
Weight, g/mol:	343.177016
ΔH_f, kcal/mol:	-24.65
Dipole, Da:	5.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800733
Charge, e:	1

Chem-info

IUPAC name:

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[6-(dimethylamino)pyridin-1-ium-3-yl]-1-methylurea

Drug info:

PubChemData

Smile

CCC1CCCCN1C(=O)C[NH+]2CCCC2C3=CC(=CC=C3)Br

DOS

IR

Vibrations