Geometry & MOs

Info

ID:	296692
PubChem CID:	117588874
Reduced:	ClNO2C25H36 (1)
Stoich.:	ABC2D25E36 (1)
Weight, g/mol:	416.235632
ΔH_f, kcal/mol:	-92.47
Dipole, Da:	10.19
IP(EA), eV:	-8.38(0.11)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[1-[(2-chlorophenyl)methyl]azepan-1-ium-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)OCC(C[N+]2(CCCCCC2)CC3=CC=CC=C3)O)C.[Cl-]

DOS

IR

Vibrations