Geometry & MOs

Info

ID:

215096

PubChem CID:

85084151

Reduced:

N4O9C38H44 (1)

Stoich.:

A4B9C38D44 (1)

Weight, g/mol:

700.31993

ΔHf, kcal/mol:

-237.51

Dipole, Da:

8.11

IP(EA), eV:

 -7.9(-2.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;octanoic acid

Drug info:

PubChemData

Smile

CC1C(CC(C(O1)C2(C3=NC(=CC4=C(C=C(N4)C=C5C(C(=O)C(=N5)C=C6C=C(C(=C3)N6)C)(C)C7C(CC(C(O7)C)O)OC(=O)C)C)C2=O)C)O)O

DOS

IR

Vibrations