Geometry & MOs

Info

ID:

181825

PubChem CID:

76799250

Reduced:

N4O7C32H44 (1)

Stoich.:

A4B7C32D44 (1)

Weight, g/mol:

621.278704

ΔHf, kcal/mol:

-286.12

Dipole, Da:

8.37

IP(EA), eV:

 -8.91(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[2-[2-(benzenesulfonyl)-3-[2-(3-butyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,3-benzoxazole

Drug info:

PubChemData

Smile

CCN(CCCC(=O)C(CCCCN)NC(=O)CC(=O)O)C(=O)C1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(=O)CC5)C=C1

DOS

IR

Vibrations