Geometry & MOs

Info

ID:	175527
PubChem CID:	75918254
Reduced:	O4N6C24H35 (1)
Stoich.:	A4B6C24D35 (1)
Weight, g/mol:	433.1603
ΔH_f, kcal/mol:	-116.96
Dipole, Da:	20.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.790397
Charge, e:	1

Chem-info

IUPAC name:

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]benzamide

Drug info:

PubChemData

Smile

C1CCC2(CC1)C(=O)N(C(=O)N2)NC(=O)CC[NH+]3CCCCC3CNC(=O)NC4=CC=CC=C4

DOS

IR

Vibrations