Geometry & MOs

Info

ID:

166545

PubChem CID:

74706812

Reduced:

SN4O4C27H33 (1)

Stoich.:

AB4C4D27E33 (1)

Weight, g/mol:

532.339999

ΔHf, kcal/mol:

-82.81

Dipole, Da:

11.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.149893

Charge, e:

 1

Chem-info

IUPAC name:

[(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-[(4-methoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium

Drug info:

PubChemData

Smile

CC1=CC=CC2=CC(C(=O)N=C12)CN(CCC[NH+]3CCOCC3)C(=S)NC4=CC=CC=C4C(=O)OC

DOS

IR

Vibrations