Geometry & MOs

Info

ID:	175132
PubChem CID:	75859071
Reduced:	N2O4C23H31 (1)
Stoich.:	A2B4C23D31 (1)
Weight, g/mol:	374.226609
ΔH_f, kcal/mol:	-101.5
Dipole, Da:	4.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766127
Charge, e:	1

Chem-info

IUPAC name:

7-[[[1-(4-butan-2-ylphenyl)-2-methylpropyl]amino]methyl]-6,7,8,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one

Drug info:

PubChemData

Smile

C[NH+](CC1=CC(=CC=C1)OC)CC(=O)N2CCCC2C3=C(C=CC(=C3)OC)OC

DOS

IR

Vibrations