Geometry & MOs

Info

ID:	405592
PubChem CID:	135074602
Reduced:	OC7H8 (4)
Stoich.:	AB7C8 (4)
Weight, g/mol:	601.195666
ΔH_f, kcal/mol:	-74.71
Dipole, Da:	3.07
IP(EA), eV:	-9.38(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-methyl-6-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-phenylhex-4-yn-3-yl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC(=C)C(CC=C)CC1(C(=C(C(=O)/C(=C(\C2=CC=CC=C2)/O)/C1=O)CC=C)OC)CC=C

DOS

IR

Vibrations