Geometry & MOs

Info

ID:

440960

PubChem CID:

135232466

Reduced:

SN2O6C29H35 (1)

Stoich.:

AB2C6D29E35 (1)

Weight, g/mol:

745.339687

ΔHf, kcal/mol:

-216.2

Dipole, Da:

3.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.337582

Charge, e:

 0

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]methanesulfonate

Drug info:

PubChemData

Smile

CC(CCCC1=CC2=C(C=C1)[N+]3=C(C2(C)C)C4=CC5=C(C=C(C=C5)N(C)CC(=O)O)OC4CC3)S(=O)(=O)O

DOS

IR

Vibrations