Geometry & MOs

Info

ID:

166858

PubChem CID:

74745027

Reduced:

S2N4O4C22H29 (1)

Stoich.:

A2B4C4D22E29 (1)

Weight, g/mol:

435.147545

ΔHf, kcal/mol:

-81.61

Dipole, Da:

8.3

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.089389

Charge, e:

 1

Chem-info

IUPAC name:

14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

Drug info:

PubChemData

Smile

CC1=CC=C[NH+]2C1=NC(=C(C2=O)C=C3C(=O)N(C(=S)S3)CCOC)NCCCOC(C)C

DOS

IR

Vibrations