Geometry & MOs

Info

ID:

327944

PubChem CID:

126691454

Reduced:

ON6C20H24 (1)

Stoich.:

AB6C20D24 (1)

Weight, g/mol:

803.221623

ΔHf, kcal/mol:

52.23

Dipole, Da:

3.22

IP(EA), eV:

 -8.05(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[6,20-bis(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]-3-(piperidine-1-carbonyl)benzenesulfonic acid

Drug info:

PubChemData

Smile

CC1=CN=C(C2=NC(=NN12)CCC3=C(N4C=CC5=C(C4N3)CCCO5)C)C

DOS

IR

Vibrations