Geometry & MOs

Info

ID:

438898

PubChem CID:

135228658

Reduced:

N3O3C29H35 (1)

Stoich.:

A3B3C29D35 (1)

Weight, g/mol:

497.376999

ΔHf, kcal/mol:

-99.01

Dipole, Da:

13.4

IP(EA), eV:

 -8.59(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1E,3E)-4-[(1Z)-3-tert-butyl-7-ethyl-1-[(Z)-2-methylidene-3-prop-1-en-2-ylpent-3-enylidene]-3,4-dihydro-2H-isoquinolin-6-yl]-1-pyrrolidin-1-ylhexa-1,3,5-trien-1-amine

Drug info:

PubChemData

Smile

C/C=C(\C(=O)/C=C\1/C2=C(CC(N1)C(C)(C)C)C=C(C(=C2)C)C3=CN=C(C=C3)N4CCCC4)/C(=O)O

DOS

IR

Vibrations