Geometry & MOs

Info

ID:	312758
PubChem CID:	126608319
Reduced:	N5O9C52H55 (1)
Stoich.:	A5B9C52D55 (1)
Weight, g/mol:	330.191478
ΔH_f, kcal/mol:	-239.78
Dipole, Da:	4.78
IP(EA), eV:	-8.83(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-octylsulfanyloctane;dihydrochloride

Drug info:

PubChemData

Smile

C1CN(CCC1CC2=CC=CC=C2[C@@](C3=CC(=CC=C3)OCC(=O)NC4CN(C4)C(=O)C5=CC=C(C=C5)CCNC[C@@H](C6=C7C=CC(=O)NC7=C(C=C6)O)O)(C(=O)O)O)CC8=CC=CC=C8

DOS

IR

Vibrations