Geometry & MOs

Info

ID:

187110

PubChem CID:

77530899

Reduced:

ClON7C25H28 (1)

Stoich.:

ABC7D25E28 (1)

Weight, g/mol:

480.227861

ΔHf, kcal/mol:

67.68

Dipole, Da:

3.03

IP(EA), eV:

 -8.05(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

5-N-(9-chloro-6-oxo-4a,5,7,8-tetrahydropyrimido[5,4-c][1]benzazepin-6-ium-2-yl)-6-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,5-diamine

Drug info:

PubChemData

Smile

CCN1CCN(CC1C)C2=CC(=C(N=C2)C)NC3=NC=C4CC(=O)C5=C(C4=N3)N=CC(=CC5)Cl

DOS

IR

Vibrations