Geometry & MOs

Info

ID:

436687

PubChem CID:

135207507

Reduced:

ClIO2N5C15H19 (1)

Stoich.:

ABC2D5E15F19 (1)

Weight, g/mol:

572.199734

ΔHf, kcal/mol:

-20.61

Dipole, Da:

2.74

IP(EA), eV:

 -8.87(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,6-dichloro-2-(2,2,6,17,19,19,20-heptamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl)benzoate

Drug info:

PubChemData

Smile

CC1=C(N2C(=N1)C(=CC(=N2)Cl)N3CCN(C3)C(=O)OC(C)(C)C)I

DOS

IR

Vibrations