Geometry & MOs

Info

ID:	42729
PubChem CID:	8149923
Reduced:	OSN3C21H29 (1)
Stoich.:	ABC3D21E29 (1)
Weight, g/mol:	386.13608
ΔH_f, kcal/mol:	-35.96
Dipole, Da:	0.86
IP(EA), eV:	-8.67(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(cyclohexen-1-yl)ethyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)NCCC4=CCCCC4

DOS

IR

Vibrations