Geometry & MOs

Info

ID:

440958

PubChem CID:

135232453

Reduced:

NO6C26H27 (1)

Stoich.:

AB6C26D27 (1)

Weight, g/mol:

491.179324

ΔHf, kcal/mol:

-188.41

Dipole, Da:

17.25

IP(EA), eV:

 -8.58(-1.69)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3,3-dimethyl-18-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N3CCC4C(=C3C2(C)OCCOC)C=C5C=C(C(=O)C=C5O4)CC(=O)O

DOS

IR

Vibrations