Geometry & MOs

Info

ID:

135442

PubChem CID:

51871542

Reduced:

ON6C20H29 (1)

Stoich.:

AB6C20D29 (1)

Weight, g/mol:

407.244701

ΔHf, kcal/mol:

14.69

Dipole, Da:

3.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.828053

Charge, e:

 1

Chem-info

IUPAC name:

(3S)-1-[(1R,9S)-12-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4,6-diaza-12-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol

Drug info:

PubChemData

Smile

CC1=[N+](C(=CN1)CN2[C@H]3CC[C@@H]2C4=CN=C(N=C4C3)N5CCC[C@@H](C5)O)C

DOS

IR

Vibrations