Geometry & MOs

Info

ID:

320137

PubChem CID:

126658445

Reduced:

ClO7N8C40H49 (1)

Stoich.:

AB7C8D40E49 (1)

Weight, g/mol:

686.330709

ΔHf, kcal/mol:

-179.4

Dipole, Da:

4.97

IP(EA), eV:

 -8.55(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[3-phenylpropyl-[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

Drug info:

PubChemData

Smile

C1[C@H](/C(=C(/[C@H](CN(CCCC2=CC=CC=C2)CCOC3=CC=C(C=C3)CCCCN=C(N)NC(=O)C4=C(N=C(C(=N4)Cl)N)N)O)\O)/OC(O1)C5=CC=CC=C5)O

DOS

IR

Vibrations