Geometry & MOs

Info

ID:

132587

PubChem CID:

51383602

Reduced:

ClN5H15C18 (1)

Stoich.:

AB5C15D18 (1)

Weight, g/mol:

469.169822

ΔHf, kcal/mol:

136.89

Dipole, Da:

2.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.198873

Charge, e:

 1

Chem-info

IUPAC name:

(9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-13,15,17-triaza-12-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),14-hexaene

Drug info:

PubChemData

Smile

CC1=CC(=[N+](N1)C2=CC=CC=C2)NC3=NC4=CC=CC=C4N=C3Cl

DOS

IR

Vibrations