Geometry & MOs

Info

ID:

3206

PubChem CID:

9327

Reduced:

ON2C20H23 (2)

Stoich.:

AB2C20D23 (2)

Weight, g/mol:

614.362077

ΔHf, kcal/mol:

156.78

Dipole, Da:

11.02

IP(EA), eV:

 -5.02(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

2-[(1S,11S,13S,14S,17S,27S,30S,33S,35S,36S)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol

Drug info:

PubChemData

Smile

C[N@@+]12CC[C@@]34[C@@H]1C[C@@H](C(=CCO)C2)C5=CN6[C@H]7C(=CN([C@@H]53)C8=CC=CC=C48)[C@H]9C[C@H]1[C@@]7(CC[N@+]1(CC9=CCO)C)C1=CC=CC=C16

DOS

IR

Vibrations