Geometry & MOs

Info

ID:

132604

PubChem CID:

51384969

Reduced:

O2N7H28C30 (1)

Stoich.:

A2B7C28D30 (1)

Weight, g/mol:

464.360065

ΔHf, kcal/mol:

55.7

Dipole, Da:

9.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.108925

Charge, e:

 1

Chem-info

IUPAC name:

6-amino-N-(cyclohexylmethyl)-2-oxo-7-(3-propan-2-yloxypropyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradecane-5-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N2C(=C(C3=NC4=CC=CC=C4[NH+]=C32)C(=O)NC5=C(N(N(C5=O)C6=CC=CC=C6)C)C)N)C

DOS

IR

Vibrations