Geometry & MOs

Info

ID:

441419

PubChem CID:

135234585

Reduced:

N2O4C20H31 (1)

Stoich.:

A2B4C20D31 (1)

Weight, g/mol:

571.060688

ΔHf, kcal/mol:

-172.18

Dipole, Da:

6.3

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.854920

Charge, e:

 0

Chem-info

IUPAC name:

2-(25-methyl-7-oxo-6,20-disulfo-10-oxa-14-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1,3,5,8,15(24),16,18(23),19,21-nonaen-25-yl)acetic acid

Drug info:

PubChemData

Smile

CCOC(CC[N+]1=C(C(C2=CC=CC=C21)(C)NC(=O)OCC)C)OCC

DOS

IR

Vibrations