1-methyl-4-[7,12,17-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-2-yl]pyridin-1-ium tetrakis(4-methylbenzene-1-sulfonate)

• ChemBase ID: 104689
• Molecular Formular: C72H66N8O12S4
• Molecular Mass: 1363.60084
• Monoisotopic Mass: 1362.36830359
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].C[n+]1ccc(cc1)/C/1=c\2/[nH]/c(=C(/c3cc[n+](C)cc3)\C3=N/C(=C(\c4ccc([nH]4)/C(=C\4/C=CC1=N4)/c1cc[n+](C)cc1)/c1cc[n+](C)cc1)/C=C3)/cc2
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].C[n+]1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1cc[n+](cc1)C)/C=C3)\c1cc[n+](cc1)C)/[nH]2)/c1cc[n+](cc1)C
• InChI: InChI=1S/C44H37N8.4C7H8O3S/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;4*1-6-2-4-7(5-3-6)11(8,9)10/h5-28H,1-4H3,(H,45,46,47,48);4*2-5H,1H3,(H,8,9,10)/q+3;;;;/p-3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: AKZFRMNXBLFDNN-GVHKZQBISA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[7,12,17-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-2-yl]pyridin-1-ium tetrakis(4-methylbenzene-1-sulfonate); 1-methyl-4-[7,12,17-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-2-yl]pyridin-1-ium tetrakis(4-methylbenzene-1-sulfonate); 1-methyl-4-[7,12,17-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]pyridin-1-ium tetrakis(4-methylbenzene-1-sulfonate)
• IUPAC Traditional name: tmpyp tetratosylate; 1-methyl-4-[7,12,17-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]pyridin-1-ium tetratosylate
• Synonyms: meso-TETRA(4-N-METHYLPYRIDYL)PORPHYRIN; TMPyP; 5,10,15,20-Tetrakis(1-methyl-4-pyridinio)porphyrin tetra(p-toluenesulfonate); meso-Tetra(N-methyl-4-pyridyl)porphine tetratosylate salt; 内消旋-四(N-甲基-4-吡啶基)卟吩 四甲苯磺酸盐; 5,10,15,20-四(1-甲基-4-吡啶基)卟啉四(对甲苯磺酸盐)

Database IDs

• CAS Number: 36951-72-1
• MDL Number: MFCD00013468
• Beilstein Number: 6049195
• PubChem SID: 24888923; 162091962; 24859370
• PubChem CID: 11979833

CALCULATED PROPERTIES

• Acid pKa: 14.038661
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -9.577208
• LogD (pH = 7.4): -9.425325
• Log P: -9.4231825
• Molar Refractivity: 208.9954 cm^3
• Polarizability: 89.83637 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 421 nm
• Fluorescence: λex 520 nm; λem ~700 nm in 0.1 M Tris pH 8.0

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (N)
• Grade: for fluorescence
• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C72H66N8O12S4

DETAILS

MP Biomedicals - 02156824

Tetratosylate Salt

Sigma Aldrich - T0644

Biochem/physiol Actions
Transition-metal complexes of this compound are site-specific DNA cleavage reagents.

Sigma Aldrich - 323497

Packaging
100, 250 mg in glass bottle