Geometry & MOs

Info

ID:	44249
PubChem CID:	10502195
Reduced:	ClN3O3C22H30 (1)
Stoich.:	AB3C3D22E30 (1)
Weight, g/mol:	420.133063
ΔH_f, kcal/mol:	-75.55
Dipole, Da:	7.06
IP(EA), eV:	-8.64(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(5Z)-5-[(5-heptyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl] trifluoromethanesulfonate

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCC[NH+](C1)CCO/N=C(/C2=CC=CC=C2)\C3=CC=CN3C.[Cl-]

DOS

IR

Vibrations