Geometry & MOs

Info

ID:

440961

PubChem CID:

135232468

Reduced:

SN3O8C41H51 (1)

Stoich.:

AB3C8D41E51 (1)

Weight, g/mol:

746.347512

ΔHf, kcal/mol:

-235.74

Dipole, Da:

34.5

IP(EA), eV:

 -8.26(-2.36)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[6-butyl-16-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-7,7,16,19-tetramethyl-2-oxa-6-aza-23-azoniahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-3,5(10),11,13,15(23),17(22),18,20-octaen-9-yl]methanesulfonic acid

Drug info:

PubChemData

Smile

CCCCN1C2=C(C=C3C=C4C(CC[N+]5=C4C(C6=C5C=CC(=C6)C)(C)CCCCCC(=O)ON7C(=O)CCC7=O)OC3=C2)C(CC1(C)C)CS(=O)(=O)[O-]

DOS

IR

Vibrations