Geometry & MOs

Info

ID:

409045

PubChem CID:

135081819

Reduced:

S5N9O20H33C50 (1)

Stoich.:

A5B9C20D33E50 (1)

Weight, g/mol:

376.135782

ΔHf, kcal/mol:

-465.85

Dipole, Da:

25.71

IP(EA), eV:

 -8.99(-2.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N,N-dimethyl-2-(9-methyl-9-oxido-6-thia-4,19-diaza-9-azoniapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),2,4,7,10,12(20),13,15,17-nonaen-2-yl)ethanamine

Drug info:

PubChemData

Smile

C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)O)N/N=C\3/C(=CC4=C(C3=O)C=CC(=C4)N/N=C\5/C(=CC6=C(C5=O)C=CC(=C6)N/N=C\7/C(=CC8=C(C7=O)C=CC(=C8)N/N=C\9/C(=CC1=C(C9=O)C=CC(=C1)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations