Geometry & MOs

Info

ID:	44859
PubChem CID:	10506206
Reduced:	N2C37H50 (1)
Stoich.:	A2B37C50 (1)
Weight, g/mol:	522.932255
ΔH_f, kcal/mol:	-10.71
Dipole, Da:	2.98
IP(EA), eV:	-8.93(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-methylsulfanyl-1H-isothiochromen-4-yl)-oxoniumylideneazanium;trifluoromethanesulfonate

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC5=C(C4)N=C6C(=C5)C=CC7=C6N=CC=C7)C)C

DOS

IR

Vibrations