Geometry & MOs

Info

ID:

325667

PubChem CID:

126684410

Reduced:

ClO6N10C38H51 (1)

Stoich.:

AB6C10D38E51 (1)

Weight, g/mol:

862.462058

ΔHf, kcal/mol:

-196.71

Dipole, Da:

11.23

IP(EA), eV:

 -8.68(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,5-diamino-N-[N'-[4-[6-[(2S)-2-amino-3-[4-[3-[hexyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CCCNC[C@@H](C[C@@H]([C@@H](CO)O)O)O)NC(=O)[C@H](CC2=CC3=C(C=C2)C=C(C=C3)CCCCN=C(N)NC(=O)C4=C(N=C(C(=N4)Cl)N)N)N

DOS

IR

Vibrations