Geometry & MOs

Info

ID:

440949

PubChem CID:

135232418

Reduced:

N2O3C29H33 (1)

Stoich.:

A2B3C29D33 (1)

Weight, g/mol:

542.205612

ΔHf, kcal/mol:

-95.73

Dipole, Da:

7.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.407196

Charge, e:

 1

Chem-info

IUPAC name:

2-[[3,3-dimethyl-6-[(2-phosphonooxyethylamino)methyl]-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]-methylamino]acetic acid

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)[N+]3=C(C2(C)C)C4=CC5=CC6=C(C=C5OC4CC3)N(CCC6(C)C)CC(=O)O

DOS

IR

Vibrations