Geometry & MOs

Info

ID:	125877
PubChem CID:	50941790
Reduced:	NOH17C19 (2)
Stoich.:	ABC17D19 (2)
Weight, g/mol:	421.20926
ΔH_f, kcal/mol:	64.46
Dipole, Da:	12.48
IP(EA), eV:	-8.67(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-phenyl-1-tetradecyl-1,2,4-triazol-4-ium;bromide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H]2[C@](N(C(=[N+]2CC3=CC=CC=C3)C4=CC=CC=C4)CC5=CC=CC=C5)(C6=CC=C(C=C6)C)C(=O)[O-]

DOS

IR

Vibrations