Geometry & MOs

Info

ID:	164571
PubChem CID:	74417946
Reduced:	OSN2C20H27 (1)
Stoich.:	ABC2D20E27 (1)
Weight, g/mol:	405.281384
ΔH_f, kcal/mol:	69.88
Dipole, Da:	1.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.965231
Charge, e:	2

Chem-info

IUPAC name:

N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-[1-[(3-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]propanamide

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C(=O)N(C)C2CCC[NH+](C2)CCC3=CC=CC=C3

DOS

IR

Vibrations