Geometry & MOs

Info

ID:

445667

PubChem CID:

135268830

Reduced:

IN2O3C27H29 (1)

Stoich.:

AB2C3D27E29 (1)

Weight, g/mol:

453.265924

ΔHf, kcal/mol:

-77.14

Dipole, Da:

7.03

IP(EA), eV:

 -9.22(-1.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1Z)-1-N-butyl-2-N-[(4-chlorophenyl)methyl]-3-N-methyl-2-N-[2-(3-methyl-4H-azepin-6-yl)ethyl]-1-(methylideneamino)buta-1,3-diene-1,2,3-triamine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=CC3=C2C(=O)N(C(=O)[C@@H]3I)CCCO)C4=CC(=CC=C4)C(C)C

DOS

IR

Vibrations