Geometry & MOs

Info

ID:	214204
PubChem CID:	84974622
Reduced:	O3N4C22H29 (1)
Stoich.:	A3B4C22D29 (1)
Weight, g/mol:	338.207981
ΔH_f, kcal/mol:	-38.8
Dipole, Da:	5.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801225
Charge, e:	1

Chem-info

IUPAC name:

[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium

Drug info:

PubChemData

Smile

CCCNC(=O)C[NH+](C)CC(=O)N1C(CC(=N1)C2=CC=C(C=C2)C)C3=CC=CO3

DOS

IR

Vibrations