Geometry & MOs

Info

ID:

439002

PubChem CID:

135228764

Reduced:

NC28H31 (1)

Stoich.:

AB28C31 (1)

Weight, g/mol:

590.310435

ΔHf, kcal/mol:

61.24

Dipole, Da:

4.98

IP(EA), eV:

 -7.39(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 9-[(1E)-1-[[amino-(3-ethoxycarbonylpyrrolidin-1-yl)methylidene]amino]buta-1,3-dien-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

Drug info:

PubChemData

Smile

CCC1=C(C=C2CC(N3C=C(C(=C)C=C3C2=C1)C=C)C(C)(C)C)C4=CC=CC=C4

DOS

IR

Vibrations