Geometry & MOs

Info

ID:	14904
PubChem CID:	423766
Reduced:	N3O5C39H52 (1)
Stoich.:	A3B5C39D52 (1)
Weight, g/mol:	642.390697
ΔH_f, kcal/mol:	-202.68
Dipole, Da:	5.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.149365
Charge, e:	1

Chem-info

IUPAC name:

3-[[2-[2-(4-acetamidophenyl)-2-oxoethyl]isoquinolin-2-ium-5-yl]carbamoyl]nonadec-5-enoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCC=CCC(CC(=O)O)C(=O)NC1=CC=CC2=C1C=C[N+](=C2)CC(=O)C3=CC=C(C=C3)NC(=O)C

DOS

IR

Vibrations