Geometry & MOs

Info

ID:

53010

PubChem CID:

14709394

Reduced:

ClSN4O4H21C27 (1)

Stoich.:

ABC4D4E21F27 (1)

Weight, g/mol:

433.148693

ΔHf, kcal/mol:

163.44

Dipole, Da:

10.96

IP(EA), eV:

 -8.19(-2.25)

Spin(Sz, S2):

 None, None

Charge, e:

 1

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

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)/C=C/C2=CC3=[N+](C4=CC=CC=C42)C5=NC6=CC=CC=C6N=C5S3.[O-]Cl(=O)(=O)=O

DOS

IR

Vibrations