Geometry & MOs

Info

ID:

329595

PubChem CID:

126738811

Reduced:

N3H15C16 (2)

Stoich.:

A3B15C16 (2)

Weight, g/mol:

854.19527

ΔHf, kcal/mol:

169.8

Dipole, Da:

6.01

IP(EA), eV:

 -6.04(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate

Drug info:

PubChemData

Smile

CC1=C(N=CN1)/C=C/C2=CC(=[N+]3CCC4=C(C3=C2)C5=C(CC[N+]6=CC=CC=C56)C=C4)/C=C/C7=C(NC=N7)C

DOS

IR

Vibrations