Geometry & MOs

Info

ID:

184071

PubChem CID:

77105506

Reduced:

OSN4C35H44 (1)

Stoich.:

ABC4D35E44 (1)

Weight, g/mol:

553.300108

ΔHf, kcal/mol:

91.83

Dipole, Da:

12.49

IP(EA), eV:

 -5.38(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

N'-butyl-N'-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine

Drug info:

PubChemData

Smile

CCCCN(CCC[N+](C)(C)C)C1=[N+](C2=C(C=CC(=C2)OC)C(=C1)/C=C\3/N(C4=CC=CC=C4S3)C)C5=CC=CC=C5

DOS

IR

Vibrations