Geometry & MOs

Info

ID:

311832

PubChem CID:

126598112

Reduced:

O2N6C23H28 (1)

Stoich.:

A2B6C23D28 (1)

Weight, g/mol:

831.187147

ΔHf, kcal/mol:

-12.56

Dipole, Da:

4.99

IP(EA), eV:

 -9.0(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-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

C1CN(CC2=C1N=C(N(C2)CCCN3C=CN=C3)NC4CC5=CC=CC=C5C4)C(=O)O

DOS

IR

Vibrations