N,N,N-trimethyl-4-{7,12,17-tris[4-(trimethylazaniumyl)phenyl]-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl}anilinium tetrakis(4-methylbenzene-1-sulfonate)

• ChemBase ID: 151455
• Molecular Formular: C84H90N8O12S4
• Molecular Mass: 1531.9198
• Monoisotopic Mass: 1530.55610436
• 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+](c1ccc(cc1)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1ccc(cc1)[N+](C)(C)C)/C=C4)/c1ccc(cc1)[N+](C)(C)C)/cc3)/c1ccc(cc1)[N+](C)(C)C)C=C2)(C)C
• Canonical SMILES: C[N+](c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)[N+](C)(C)C)/C=C3)\c1ccc(cc1)[N+](C)(C)C)/[nH]2)/c1ccc(cc1)[N+](C)(C)C)(C)C.Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C56H62N8.4C7H8O3S/c1-61(2,3)41-21-13-37(14-22-41)53-45-29-31-47(57-45)54(38-15-23-42(24-16-38)62(4,5)6)49-33-35-51(59-49)56(40-19-27-44(28-20-40)64(10,11)12)52-36-34-50(60-52)55(48-32-30-46(53)58-48)39-17-25-43(26-18-39)63(7,8)9;4*1-6-2-4-7(5-3-6)11(8,9)10/h13-36,57,60H,1-12H3;4*2-5H,1H3,(H,8,9,10)/q+4;;;;/p-4/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
• InChIKey: XFCJLTPKCPNBQV-BHYUYDJESA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,N-trimethyl-4-{7,12,17-tris[4-(trimethylazaniumyl)phenyl]-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}anilinium tetrakis(4-methylbenzene-1-sulfonate)
• IUPAC Traditional name: N,N,N-trimethyl-4-{7,12,17-tris[4-(trimethylammonio)phenyl]-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}anilinium tetratosylate
• Synonyms: TTMAPP; 5,10,15,20-Tetrakis(4-trimethylammoniophenyl)porphyrin tetra(p-toluenesulfonate); 5,10,15,20-四(4-三甲氨基)苯基卟啉四甲苯磺酸盐

Database IDs

• CAS Number: 69458-20-4
• MDL Number: MFCD00012023
• Beilstein Number: 6378804
• PubChem SID: 162245608; 24858498
• PubChem CID: 11979964

CALCULATED PROPERTIES

• Acid pKa: 14.054676
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.7022524
• LogD (pH = 7.4): -4.5424714
• Log P: -4.5402026
• Molar Refractivity: 311.4866 cm^3
• Polarizability: 113.36486 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C84H90N8O12S4

DETAILS

Sigma Aldrich - 306789

Packaging
100 mg in glass bottle