Geometry & MOs

Info

ID:

53009

PubChem CID:

14709392

Reduced:

ClS2N4O4H17C23 (1)

Stoich.:

AB2C4D4E17F23 (1)

Weight, g/mol:

532.097204

ΔHf, kcal/mol:

160.03

Dipole, Da:

22.88

IP(EA), eV:

 -8.57(-2.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N,N-dimethyl-4-[(E)-2-(12-thia-14,21-diaza-2-azoniapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)ethenyl]aniline;perchlorate

Drug info:

PubChemData

Smile

CCN\1C2=CC=CC=C2S/C1=C\C3=CC4=[N+](C5=CC=CC=C53)C6=NC=CN=C6S4.[O-]Cl(=O)(=O)=O

DOS

IR

Vibrations