Geometry & MOs

Info

ID:	133887
PubChem CID:	51609161
Reduced:	ON4C26H40 (1)
Stoich.:	AB4C26D40 (1)
Weight, g/mol:	398.0174
ΔH_f, kcal/mol:	46.79
Dipole, Da:	17.1
IP(EA), eV:	-6.35(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

C[NH+](C)CCOC1=CC=CC(=C1)C[NH+]2CCC[C@H](C2)N3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations