Geometry & MOs

Info

ID:	80480
PubChem CID:	49834662
Reduced:	N3O4C35H40 (1)
Stoich.:	A3B4C35D40 (1)
Weight, g/mol:	580.18109
ΔH_f, kcal/mol:	-89.24
Dipole, Da:	4.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.104470
Charge, e:	1

Chem-info

IUPAC name:

(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-(2-bromo-4-hydroxyanilino)-4-oxobutyl]-2-phenylphenyl]carbamate

Drug info:

PubChemData

Smile

C[N+]1(CCC(CC1)OC(=O)NC2=C(C=C(C=C2)CCCC(=O)NC3=CC4=C(C=C3)C=C(C=C4)CO)C5=CC=CC=C5)C

DOS

IR

Vibrations