Geometry & MOs

Info

ID:

128287

PubChem CID:

51037663

Reduced:

BrClO3N10H24C27 (1)

Stoich.:

ABC3D10E24F27 (1)

Weight, g/mol:

571.172137

ΔHf, kcal/mol:

183.99

Dipole, Da:

13.72

IP(EA), eV:

 -7.99(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=C(N=C1C#N)[N+](=O)[O-])C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)C#C.[Br-]

DOS

IR

Vibrations