Geometry & MOs

Info

ID:

340829

PubChem CID:

127263264

Reduced:

BrNO2C28H41 (2)

Stoich.:

ABC2D28E41 (2)

Weight, g/mol:

846.627459

ΔHf, kcal/mol:

-107.1

Dipole, Da:

215.95

IP(EA), eV:

 -3.96(-3.96)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

16-pyridin-1-ium-1-ylhexadecyl 4-[4-(16-pyridin-1-ium-1-ylhexadecoxycarbonyl)phenyl]benzoate

Drug info:

PubChemData

Smile

C1=CC=[N+](C=C1)CCCCCCCCCCCCCCCCOC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)OCCCCCCCCCCCCCCCC[N+]4=CC=CC=C4.[Br-].[Br-]

DOS

IR

Vibrations