Geometry & MOs

Info

ID:

214876

PubChem CID:

85083783

Reduced:

NO12H29C33 (1)

Stoich.:

AB12C29D33 (1)

Weight, g/mol:

630.24168

ΔHf, kcal/mol:

-422.84

Dipole, Da:

4.12

IP(EA), eV:

 -9.95(-1.45)

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;propanoic acid

Drug info:

PubChemData

Smile

CC(=O)OC1C(C(OC(C1OC(=O)C)OCN2C(=O)C3=CC=CC=C3C2=O)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5

DOS

IR

Vibrations