Geometry & MOs

Info

ID:

53007

PubChem CID:

14709389

Reduced:

SN3H10C14 (1)

Stoich.:

AB3C10D14 (1)

Weight, g/mol:

383.133043

ΔHf, kcal/mol:

94.55

Dipole, Da:

2.56

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.368059

Charge, e:

 1

Chem-info

IUPAC name:

N,N-dimethyl-4-[(E)-2-(11-thia-13,16-diaza-1-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)ethenyl]aniline

Drug info:

PubChemData

Smile

CC1=CC2=[N+](C3=CC=CC=C13)C4=NC=CN=C4S2

DOS

IR

Vibrations