Geometry & MOs

Info

ID:

162890

PubChem CID:

57578284

Reduced:

N2C37H39 (1)

Stoich.:

A2B37C39 (1)

Weight, g/mol:

719.38269

ΔHf, kcal/mol:

100.96

Dipole, Da:

2.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.160258

Charge, e:

 1

Chem-info

IUPAC name:

[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-ethoxyethyl)-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-5-methoxy-3,3-dimethylindol-6-yl]methanol

Drug info:

PubChemData

Smile

CC1(C(N(C2=C1C3=CC=CC=C3C=C2)C)CC=CC=CC=CC4=[N+](C5=C(C4(C)C)C6=CC=CC=C6C=C5)C)C

DOS

IR

Vibrations