Geometry & MOs

Info

ID:	14995
PubChem CID:	426314
Reduced:	NS2O5C23H26 (1)
Stoich.:	AB2C5D23E26 (1)
Weight, g/mol:	460.12524
ΔH_f, kcal/mol:	-110.93
Dipole, Da:	23.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.247428
Charge, e:	1

Chem-info

IUPAC name:

methyl hydrogen sulfate;trimethyl-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylethyl]azanium

Drug info:

PubChemData

Smile

C[N+](C)(C)CCSC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC=C4C3=O.COS(=O)(=O)O

DOS

IR

Vibrations