Geometry & MOs

Info

ID:	136004
PubChem CID:	51963983
Reduced:	S2N5H16C17 (1)
Stoich.:	A2B5C16D17 (1)
Weight, g/mol:	356.164402
ΔH_f, kcal/mol:	149.91
Dipole, Da:	6.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.067999
Charge, e:	1

Chem-info

IUPAC name:

N-[(2S)-2-methyl-3-piperidin-1-ium-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline

Drug info:

PubChemData

Smile

C[NH+](CC1=CSC(=N1)C2=NC=CC=N2)CC3=NC4=CC=CC=C4S3

DOS

IR

Vibrations