Geometry & MOs

Info

ID:

379239

PubChem CID:

134356890

Reduced:

SN2H25C42 (2)

Stoich.:

AB2C25D42 (2)

Weight, g/mol:

773.435508

ΔHf, kcal/mol:

385.08

Dipole, Da:

1.99

IP(EA), eV:

 -8.05(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=CC=CC8=C7SC9=C8C=C(C=C9)C1=CC(=CC=C1)N1C3=C(C=C(C=C3)C3=CC4=C(C=C3)N(C3=CC=CC=C34)C3=CC4=C(C=C3)SC3=CC=CC=C34)C3=CC=CC=C31)C1=CC=CC=C12

DOS

IR

Vibrations