Geometry & MOs

Info

ID:

440953

PubChem CID:

135232428

Reduced:

N2O5C29H33 (1)

Stoich.:

A2B5C29D33 (1)

Weight, g/mol:

501.238947

ΔHf, kcal/mol:

-149.21

Dipole, Da:

3.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.343344

Charge, e:

 1

Chem-info

IUPAC name:

2-[7-(diethylamino)-16,19-dimethyl-11-oxo-2,10-dioxa-23-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-4(9),5,7,13,15(23),17(22),18,20-octaen-16-yl]acetic acid

Drug info:

PubChemData

Smile

CC[N+](=C1C=CC2=CC3=C4C(C5=C(N4CC=C3OC2=C1)C=CC(=C5)C)(C)OCCOCC(=O)O)CC

DOS

IR

Vibrations