Geometry & MOs

Info

ID:

449122

PubChem CID:

135296153

Reduced:

ON2C24H41 (2)

Stoich.:

AB2C24D41 (2)

Weight, g/mol:

746.643778

ΔHf, kcal/mol:

-70.2

Dipole, Da:

22.09

IP(EA), eV:

 -4.14(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

tributyl-[[(3Z)-5-methyl-3-[[[(1R)-2-[[(Z)-[5-methyl-6-oxo-3-[(tributylazaniumyl)methyl]cyclohexa-2,4-dien-1-ylidene]methyl]amino]cyclohexyl]amino]methylidene]-4-oxocyclohexa-1,5-dien-1-yl]methyl]azanium

Drug info:

PubChemData

Smile

CCCC[N+](CC1=CC(=C/C(=C/N[C@H]2[C@@H](CCCC2)N/C=C/3\C(=O)C(=CC(=C3)C(C)(C)C)C[N+](CCCC)(CCCC)C)/C1=O)C(C)(C)C)(CCCC)C

DOS

IR

Vibrations