Geometry & MOs

Info

ID:	313365
PubChem CID:	126614122
Reduced:	N5O8C33H45 (1)
Stoich.:	A5B8C33D45 (1)
Weight, g/mol:	249.233074
ΔH_f, kcal/mol:	-316.93
Dipole, Da:	3.38
IP(EA), eV:	-9.18(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(2,5,5-trimethylhexan-2-yl)pyridin-1-ium-1-yl]ethanamine

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C=CC(=C2)/C=C/C(C)(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](COC)C(=O)N3CCC[C@H](N3)C(=O)O)C=C1)OC(=O)C

DOS

IR

Vibrations