Geometry & MOs

Info

ID:

311414

PubChem CID:

126592033

Reduced:

ClN2O12C45H61 (1)

Stoich.:

AB2C12D45E61 (1)

Weight, g/mol:

670.405377

ΔHf, kcal/mol:

-361.27

Dipole, Da:

7.95

IP(EA), eV:

 -5.88(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-4-(4a,5-dihydronaphthalen-1-yl)-N-butyl-1-[(3E)-3-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-4-methylpent-1-en-3-imine

Drug info:

PubChemData

Smile

C[N@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCCOC(=O)/C(=C/C(=O)OCCC[N+]4(CCOCC4)CC5=CC(=C(C(=C5)OC)OC)OC)/Cl

DOS

IR

Vibrations