Geometry & MOs

Info

ID:

320898

PubChem CID:

126664219

Reduced:

F3N3S3O5H16C18 (1)

Stoich.:

A3B3C3D5E16F18 (1)

Weight, g/mol:

1688.522655

ΔHf, kcal/mol:

-273.65

Dipole, Da:

4.04

IP(EA), eV:

 -8.76(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2S)-5-[2-[2-[[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]-methylamino]ethyl-methylamino]ethylamino]-2-[[(1R)-1-carboxy-2-sulfoethyl]carbamoylamino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)OCCO)C2=CSC(=N2)NC(=O)CC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F

DOS

IR

Vibrations