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XTT Sodium Salt

CAT: 0572-TRC-X750930-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-X750930-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
111072-31-2
Synonyms
XTT Sodium Salt
Hazard Statement
No Data Available
Smiles
COc1cc(c(cc1[n+]2nc(nn2c3cc(c(cc3OC)[N+](=O)[O-])S(=O)(=O)O[Na])C(=O)Nc4ccccc4)S(=O)(=O)[O-])[N+](=O)[O-]
Molecular Formula
C22 H16 N7 Na O13 S2
Molecular Weight
673.521
InChI
InChI=1S/C22H17N7O13S2.Na/c1-41-17-8-15(28(31)32)19(43(35,36)37)10-13(17)26-24-21(22(30)23-12-6-4-3-5-7-12)25-27(26)14-11-20(44(38,39)40)16(29(33)34)9-18(14)42-2;/h3-11H,1-2H3,(H2-,23,30,35,36,37,38,39,40);/q;+1/p-1
Additionnal Information
IUPAC name: [4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitrophenyl]sulfonyloxysodium
Shipping Conditions
Room Temperature

Chemical Information

XTT sodium salt
CAS Number111072-31-2
PubChem CID14195569
IUPAC Namesodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate
Molecular FormulaC22H16N7NaO13S2
Molecular Weight673.5
Topological Polar Surface Area305
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Heavy Atom Count45
Formal Charge0
Complexity1170
SMILES
COC1=CC(=C(C=C1N2N=C(N=[N+]2C3=CC(=C(C=C3OC)[N+](=O)[O-])S(=O)(=O)[O-])C(=O)NC4=CC=CC=C4)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
InChI
InChI=1S/C22H17N7O13S2.Na/c1-41-17-8-15(28(31)32)19(43(35,36)37)10-13(17)26-24-21(22(30)23-12-6-4-3-5-7-12)25-27(26)14-11-20(44(38,39)40)16(29(33)34)9-18(14)42-2;/h3-11H,1-2H3,(H2-,23,30,35,36,37,38,39,40);/q;+1/p-1
InChIKey
JACYMBNQPPWQML-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of XTT sodium salt
CAS: 111072-31-2
CID: 14195569
Formula: C22H16N7NaO13S2
MW: 673.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight673.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Exact Mass673.01452022
Monoisotopic Mass673.01452022
Topological Polar Surface Area305 Ų
Heavy Atom Count45
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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