Geometry & MOs

Info

ID:

132347

PubChem CID:

51347081

Reduced:

ClNaN3S3O12C47H67 (1)

Stoich.:

ABC3D3E12F47G67 (1)

Weight, g/mol:

996.357541

ΔHf, kcal/mol:

-452.86

Dipole, Da:

34.67

IP(EA), eV:

 -4.88(-2.74)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2Z)-2-[(E)-3-[3-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonic acid

Drug info:

PubChemData

Smile

CC1(C(=[N+]2CCCC3=C2C1=C(C=C3)S(=O)(=O)O)/C=C/C=C\4/C(C5=C(C=CC6=C5N4CCC6)S(=O)(=O)O)(C)CCCCS(=O)(=O)O)CCCCCC(=O)NCCOCCOCCCCCCCl.[Na+]

DOS

IR

Vibrations