tetrasodium 2-{[2-(2-{2-[bis(carboxylatomethyl)amino]-5-[hydroxy(6-nitro-2H-1,3-benzodioxol-5-yl)methyl]phenoxy}ethoxy)-4-methylphenyl](carboxylatomethyl)amino}acetate

• ChemBase ID: 153090
• Molecular Formular: C31H27N3Na4O15
• Molecular Mass: 773.51626
• Monoisotopic Mass: 773.1032943
• SMILES: Cc1ccc(c(c1)OCCOc1cc(ccc1N(CC(=O)[O-])CC(=O)[O-])C(c1cc2c(cc1[N+](=O)[O-])OCO2)O)N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(c1ccc(cc1OCCOc1cc(C)ccc1N(CC(=O)[O-])CC(=O)[O-])C(c1cc2OCOc2cc1[N+](=O)[O-])O)CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C31H31N3O15.4Na/c1-17-2-4-20(32(12-27(35)36)13-28(37)38)23(8-17)46-6-7-47-24-9-18(3-5-21(24)33(14-29(39)40)15-30(41)42)31(43)19-10-25-26(49-16-48-25)11-22(19)34(44)45;;;;/h2-5,8-11,31,43H,6-7,12-16H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42);;;;/q;4*+1/p-4
• InChIKey: UYFVGVJTEBNQDY-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 2-{[2-(2-{2-[bis(carboxylatomethyl)amino]-5-[hydroxy(6-nitro-2H-1,3-benzodioxol-5-yl)methyl]phenoxy}ethoxy)-4-methylphenyl](carboxylatomethyl)amino}acetate
• IUPAC Traditional name: tetrasodium 2-{[2-(2-{2-[bis(carboxylatomethyl)amino]-5-[hydroxy(6-nitro-2H-1,3-benzodioxol-5-yl)methyl]phenoxy}ethoxy)-4-methylphenyl](carboxylatomethyl)amino}acetate
• Synonyms: Nitr 5 tetrasodium salt

Database IDs

• CAS Number: 208709-26-6
• MDL Number: MFCD00077380
• Beilstein Number: 6953888
• PubChem SID: 24886416; 162247230
• PubChem CID: 16218446

CALCULATED PROPERTIES

• Acid pKa: 2.9055705
• H Acceptors: 17
• H Donor: 1
• LogD (pH = 5.5): -4.877087
• LogD (pH = 7.4): -10.591421
• Log P: 2.6811745
• Molar Refractivity: 208.8489 cm^3
• Polarizability: 62.149296 Å^3
• Polar Surface Area: 269.97 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (TLC)
• Empirical Formula (Hill Notation): C31H27N3Na4O15

DETAILS

Sigma Aldrich - 72540

Other Notes
Water-soluble photosensitive calcium chelator that releases calcium on photolysis1,2