Geometry & MOs

Info

ID:	166558
PubChem CID:	74708582
Reduced:	O4N5C12H21 (1)
Stoich.:	A4B5C12D21 (1)
Weight, g/mol:	424.321555
ΔH_f, kcal/mol:	-110.33
Dipole, Da:	9.69
IP(EA), eV:	-6.43(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol

Drug info:

PubChemData

Smile

CN1C2=NC=[N+](C2C(=O)N(C1=O)C)CC(C[NH2+]CCO)O

DOS

IR

Vibrations