Geometry & MOs

Info

ID:	222725
PubChem CID:	85332164
Reduced:	ON5C12H16 (2)
Stoich.:	AB5C12D16 (2)
Weight, g/mol:	492.27097
ΔH_f, kcal/mol:	17.68
Dipole, Da:	5.92
IP(EA), eV:	-8.48(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C(C)NC(=O)C1=CC=CC(=C1)C(=NN=C(N)N)C)NC(=O)C2=CC=CC(=C2)C(=NN=C(N)N)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C(C)NC(=O)C1=CC=CC(=C1)C(=NN=C(N)N)C)NC(=O)C2=CC=CC(=C2)C(=NN=C(N)N)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):