Geometry & MOs

Info

ID:	39272
PubChem CID:	8140029
Reduced:	O2N3C26H38 (1)
Stoich.:	A2B3C26D38 (1)
Weight, g/mol:	375.174239
ΔH_f, kcal/mol:	-59.5
Dipole, Da:	6.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.002582
Charge, e:	1

Chem-info

IUPAC name:

dimethyl-[[2-[[3-(4-methylphenyl)sulfonylpropanoylamino]methyl]phenyl]methyl]azanium

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)NCC1=CC=CC=C1C[NH+](C)C)NC(=O)C2=CC=C(C=C2)C(C)(C)C

DOS

IR

Vibrations