Geometry & MOs

Info

ID:

298092

PubChem CID:

117647490

Reduced:

SO4N5C16H21 (1)

Stoich.:

AB4C5D16E21 (1)

Weight, g/mol:

857.357759

ΔHf, kcal/mol:

-109.68

Dipole, Da:

5.31

IP(EA), eV:

 -9.84(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-amino-3-[[1-[[1-[[2-[(1E,3E,5E)-5-(6-methoxy-1,3,3-trimethyl-5-propan-2-ylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-yl]methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropane-1-sulfonic acid

Drug info:

PubChemData

Smile

CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(C)C

DOS

IR

Vibrations