Geometry & MOs

Info

ID:

430702

PubChem CID:

135170768

Reduced:

N4O4C38H51 (1)

Stoich.:

A4B4C38D51 (1)

Weight, g/mol:

639.391031

ΔHf, kcal/mol:

-76.04

Dipole, Da:

3.51

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.692979

Charge, e:

 1

Chem-info

IUPAC name:

2-[4-[(E)-2-[1-[4-[[(1Z,3Z)-3-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

Drug info:

PubChemData

Smile

C/C=C(/C=C/C1=CC=C(C=C1)N(CCO)CCO)\C=C/NCCCC[N+]2=CC=C(C=C2)/C=C/C3=CC=C(C=C3)N(CCO)CCO

DOS

IR

Vibrations