Geometry & MOs

Info

ID:

128236

PubChem CID:

51036822

Reduced:

Br3O3N9C26H28 (1)

Stoich.:

A3B3C9D26E28 (1)

Weight, g/mol:

674.06614

ΔHf, kcal/mol:

88.55

Dipole, Da:

11.48

IP(EA), eV:

 -7.61(-2.1)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[(E)-4-[[4-(3,4-dibromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium

Drug info:

PubChemData

Smile

CCC1=NC(=C(N1C)C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Br)Br)[N+](=O)[O-].[Br-]

DOS

IR

Vibrations