Geometry & MOs

Info

ID:

308222

PubChem CID:

125323199

Reduced:

N6O6C25H26 (1)

Stoich.:

A6B6C25D26 (1)

Weight, g/mol:

409.285503

ΔHf, kcal/mol:

-178.47

Dipole, Da:

4.37

IP(EA), eV:

 -8.9(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(1S,9R,10S,12S,13R,14R,15S,16S,17R,18S)-13-ethyl-8-methyl-15-(4-methylpent-3-enyl)-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol

Drug info:

PubChemData

Smile

C1C(=C2C=CC=CC2=N1)C[C@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)O)N3C(=O)C4=CC=CC=C4NC3=O

DOS

IR

Vibrations