Geometry & MOs

Info

ID:

320879

PubChem CID:

126664063

Reduced:

N2S4O14C44H53 (1)

Stoich.:

A2B4C14D44E53 (1)

Weight, g/mol:

891.403647

ΔHf, kcal/mol:

-504.09

Dipole, Da:

5.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.360157

Charge, e:

 3

Chem-info

IUPAC name:

3-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-5-(4-methylphenoxy)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C\2=C(OCO/C2=C\C=C\3/C(C4=C(N3CCCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)C)/C=C/C5=[N+](C6=C(C5(C)C)C=C(C=C6)S(=O)(=O)O)CCCCS(=O)(=O)O

DOS

IR

Vibrations