Geometry & MOs

Info

ID:

182082

PubChem CID:

76839455

Reduced:

YO3N4C17H22 (1)

Stoich.:

AB3C4D17E22 (1)

Weight, g/mol:

1108.739077

ΔHf, kcal/mol:

54.39

Dipole, Da:

12.61

IP(EA), eV:

0.0(0.0)

Spin(Sz, S2):

0.500000, 0.820411

Charge, e:

0

Chem-info

IUPAC name:

N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide

Drug info:

PubChemData

Smile

CC1CC(C(C(C1)C)OC(=O)C2=C3N=C(NN3C(=C2[N+]#[C-])O)C)C.[Y]

DOS

IR

Vibrations