Geometry & MOs

Info

ID:

440951

PubChem CID:

135232422

Reduced:

N2O3C26H29 (1)

Stoich.:

A2B3C26D29 (1)

Weight, g/mol:

458.244367

ΔHf, kcal/mol:

-82.21

Dipole, Da:

7.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.362774

Charge, e:

 1

Chem-info

IUPAC name:

2-[4-(3,3,6-trimethyl-14-oxa-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-17-yl)piperazin-1-yl]acetic acid

Drug info:

PubChemData

Smile

CCN(CC(=O)O)C1=CC2=C(C=C1)C=C3C(O2)CC[N+]4=C3C(C5=C4C=CC(=C5)C)(C)C

DOS

IR

Vibrations