Geometry & MOs

Info

ID:

223911

PubChem CID:

85335757

Reduced:

SN5O7C37H45 (1)

Stoich.:

AB5C7D37E45 (1)

Weight, g/mol:

706.186413

ΔHf, kcal/mol:

-196.38

Dipole, Da:

6.41

IP(EA), eV:

 -8.75(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(12,12-dimethyl-1-aza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14)-pentaen-13-ylidene)prop-1-enyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-benzoxazol-3-ium-6-sulfonate;chloride

Drug info:

PubChemData

Smile

CCNC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)OC4CC5C(=O)NC6(CC6C=CCCCCCC(C(=O)N5C4)OC7CCC7)C(=O)O

DOS

IR

Vibrations