Geometry & MOs

Info

ID:

440950

PubChem CID:

135232419

Reduced:

PN3O7C27H33 (1)

Stoich.:

AB3C7D27E33 (1)

Weight, g/mol:

417.217818

ΔHf, kcal/mol:

-308.91

Dipole, Da:

10.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.333660

Charge, e:

 1

Chem-info

IUPAC name:

2-[ethyl-(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)amino]acetic acid

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)CNCCOP(=O)(O)O)[N+]3=C1C4=CC5=C(C=C(C=C5)N(C)CC(=O)O)OC4CC3)C

DOS

IR

Vibrations