Geometry & MOs

Info

ID:

170470

PubChem CID:

75237653

Reduced:

O5N8H46C48 (1)

Stoich.:

A5B8C46D48 (1)

Weight, g/mol:

941.244112

ΔHf, kcal/mol:

-66.34

Dipole, Da:

7.23

IP(EA), eV:

 -8.73(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-amino-2-[[2-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]butanoic acid

Drug info:

PubChemData

Smile

CC(=O)NC(C1=CC=CC=C1)C(=O)N2CCCC2C3=NC4=C(N3)C=C(C=C4)C5=CC=C(C=C5)C6=CC7=C(C=C6)N=C(N7)C8CCCN8C(=O)C(C9=CC=CC=C9)NC(=O)OC

DOS

IR

Vibrations