Geometry & MOs

Info

ID:	173757
PubChem CID:	75679635
Reduced:	SO2N4C22H29 (1)
Stoich.:	AB2C4D22E29 (1)
Weight, g/mol:	341.234137
ΔH_f, kcal/mol:	-40.89
Dipole, Da:	4.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757183
Charge, e:	1

Chem-info

IUPAC name:

dimethyl-[1-(4-methylphenyl)-2-[(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]ethyl]azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(CNC(=O)CN2C(=NC3=C(C2=O)C(=C(S3)C)C)C)[NH+](C)C

DOS

IR

Vibrations