Geometry & MOs

Info

ID:

177015

PubChem CID:

76125617

Reduced:

S4N5O17H43C47 (1)

Stoich.:

A4B5C17D43E47 (1)

Weight, g/mol:

1081.18498

ΔHf, kcal/mol:

-358.65

Dipole, Da:

65.11

IP(EA), eV:

 -8.56(-3.81)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

2-[2-[3-[3-[2-[[2-[3-[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indol-5-yl]methylamino]-2-oxoethyl]-5-sulfo-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]acetic acid

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2[N+](=C1C=CC=C3C(C4=C(N3CS(=O)(=O)[O-])C=CC(=C4)CNC(=O)C[N+]5=C(OC6=C5C=C(C=C6)S(=O)(=O)[O-])C=CC=C7N(C8=C(O7)C=CC(=C8)S(=O)(=O)[O-])CC(=O)O)(C)C)CS(=O)(=O)[O-])C

DOS

IR

Vibrations