5-ROX

Analyte Name

5-ROX Sodium Salt

CAS Number

216699-35-3

Molecular Formula

C33 H29 N2 Na O5

Molecular Weight

556.583

Accurate Mass

556.197

SMILES

[O-]C(=O)c1cc(ccc1C2=C3C=C4CCC[N+]5=C4C(=C3Oc6c7CCCN8CCCc(cc26)c78)CCC5)C(=O)O[Na]

InChI

InChI=1S/C33H30N2O5.Na/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31;/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39);/q;+1/p-1

IUPAC

[3-carboxylato-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]oxysodium

Alternate CAS Number

216699-35-3

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat