Geometry & MOs

Info

ID:	175038
PubChem CID:	75849008
Reduced:	SO3N4C21H31 (1)
Stoich.:	AB3C4D21E31 (1)
Weight, g/mol:	462.217501
ΔH_f, kcal/mol:	-78.55
Dipole, Da:	23.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764440
Charge, e:	1

Chem-info

IUPAC name:

methyl 6-[(4-carbamoyl-4-piperidin-1-ium-1-ylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=C(NC(=O)NC1C2=CC=CS2)CN3CCC(CC3)[NH+]4CCCCC4

DOS

IR

Vibrations