Geometry & MOs

Info

ID:

50532

PubChem CID:

12013077

Reduced:

N3C8H14 (1)

Stoich.:

A3B8C14 (1)

Weight, g/mol:

310.94557

ΔHf, kcal/mol:

117.4

Dipole, Da:

5.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756819

Charge, e:

 0

Chem-info

IUPAC name:

3-bromoprop-2-ynyl-(2-cyanoethylamino)-dimethylazanium;bromide

Drug info:

PubChemData

Smile

C[N+](C)(CC#C)NCCC#N

DOS

IR

Vibrations