Geometry & MOs

Info

ID:	321113
PubChem CID:	126664914
Reduced:	N7C23H42 (1)
Stoich.:	A7B23C42 (1)
Weight, g/mol:	315.283395
ΔH_f, kcal/mol:	114.26
Dipole, Da:	4.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750990
Charge, e:	1

Chem-info

IUPAC name:

2-[1-(12-aminododecyl)pyrrolidin-1-ium-1-yl]ethanethiol

Drug info:

PubChemData

Smile

CCCCCCCCCCCC[N+]1(CCCCC1)CC.C(#N)NC#N.C(#N)NC#N

DOS

IR

Vibrations