Geometry & MOs

Info

ID:	140441
PubChem CID:	52698004
Reduced:	ClSN2O4C23H27 (1)
Stoich.:	ABC2D4E23F27 (1)
Weight, g/mol:	337.194974
ΔH_f, kcal/mol:	-138.07
Dipole, Da:	3.71
IP(EA), eV:	-8.98(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(benzenesulfonyl)-4-(cyclohexylmethyl)-1,4-diazepan-4-ium

Drug info:

PubChemData

Smile

C[C@@H](C(=O)OC)SC1=CC=CC=C1C(=O)NC[C@H](C2=CC=CC=C2Cl)N3CCOCC3

DOS

IR

Vibrations