Geometry & MOs

Info

ID:

229145

PubChem CID:

87567054

Reduced:

BrFSO4N6C23H32 (1)

Stoich.:

ABCD4E6F23G32 (1)

Weight, g/mol:

541.176342

ΔHf, kcal/mol:

-118.38

Dipole, Da:

23.89

IP(EA), eV:

 -8.85(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-nonadecaen-5-ylmethanimine

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)NCC1=CC=C(O1)C[N+](C)(C)CCF)N2C=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)N.[Br-]

DOS

IR

Vibrations