3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid dihydrochloride

• ChemBase ID: 104297
• Molecular Formular: C34H40Cl2N4O4
• Molecular Mass: 639.6118
• Monoisotopic Mass: 638.24266114
• SMILES: Cl.Cl.CCc1c(C)/c/2=C/C3=N/C(=C/c4c(CCC(=O)O)c(C)c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4CC)C)/C(=C3C)CCC(=O)O
• Canonical SMILES: CCC1=C(C)C2=N/C/1=C\c1[nH]c(c(c1C)CCC(=O)O)/C=C\1/N=C(/C=c/3\[nH]/c(=C\2)/c(CC)c3C)C(=C1CCC(=O)O)C.Cl.Cl
• InChI: InChI=1S/C34H38N4O4.2ClH/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h13-16,35,38H,7-12H2,1-6H3,(H,39,40)(H,41,42);2*1H/b25-13-,26-13+,27-14-,28-15-,29-14-,30-15-,31-16+,32-16-
• InChIKey: LLAQRSFKJHORNW-QLIDGOHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid dihydrochloride; 3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid dihydrochloride
• IUPAC Traditional name: 3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid dihydrochloride; 3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid dihydrochloride
• Synonyms: 7,12-Diethyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropionic acid dihydrochloride; Mesoporphyrin IX dihydrochloride; MESOPORPHYRIN IX; 7,12-二乙基-3,8,13,17-四甲基-21H,23H-卟啉-2,18-二丙酸 二盐酸盐; 中卟啉 IX 二盐酸盐; 间卟啉IX 二盐酸盐

Database IDs

• CAS Number: 68938-72-7
• EC Number: 273-141-0
• MDL Number: MFCD00136049
• PubChem SID: 24855661; 162092465
• PubChem CID: 111858

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 3.7339692
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 6.0435367
• LogD (pH = 7.4): 2.7033622
• Log P: 7.0503416
• Molar Refractivity: 163.723 cm^3
• Polarizability: 67.21787 Å^3
• Polar Surface Area: 131.96 Å^2

PROPERTIES

Physical Property

• Apperance: Crystalline
• Absorption Wavelength: λmax 401 nm

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C34H38N4O4 · 2HCl

DETAILS

MP Biomedicals - 02155367

Dihydrochloride Synthetic Purity: 95%

Sigma Aldrich - 258806

Packaging
50 mg in glass bottle
Application
Reactant in constructing efficient dye-sensitized solar cells1