Geometry & MOs

Info

ID:

162876

PubChem CID:

57578233

Reduced:

NO5C67H103 (2)

Stoich.:

AB5C67D103 (2)

Weight, g/mol:

344.200097

ΔHf, kcal/mol:

-694.15

Dipole, Da:

1.71

IP(EA), eV:

 -8.11(-2.41)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

4-[(4-imidazolidin-2-ylidenecyclohexa-2,5-dien-1-ylidene)-(1-methylpyridin-1-ium-4-yl)methyl]-1-methylpyridin-1-ium

Drug info:

PubChemData

Smile

CCCCCCCCCCCCOC1=CC(=CC(=C1OCCCCCCCCCCCC)OCCCCCCCCCCCC)CN2C(=O)C3=CC4=CC(=C5C=C6C7=C8C5=C4C9=C3C(=CC1=C(C=C(C8=C19)C=C7C(=O)N(C6=O)CC1=CC(=C(C(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)OCCCCCCCCCCCC)CCCCCCCCCC)C2=O)CCCCCCCCCC

DOS

IR

Vibrations