Geometry & MOs

Info

ID:

312849

PubChem CID:

126609212

Reduced:

ClO2N9C28H39 (1)

Stoich.:

AB2C9D28E39 (1)

Weight, g/mol:

515.22859

ΔHf, kcal/mol:

-12.43

Dipole, Da:

3.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.877625

Charge, e:

 1

Chem-info

IUPAC name:

2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide

Drug info:

PubChemData

Smile

CCN1C2=C(C=CC(=C2)C(=C)N3CCC(CC3)NC(=O)CN(C)C)[N+](=C1CNC(=O)C4=NC(=CN=C4N)Cl)CC

DOS

IR

Vibrations