3-[10,15,20-tris(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid dihydrochloride

• ChemBase ID: 105876
• Molecular Formular: C36H40Cl2N4O8
• Molecular Mass: 727.6308
• Monoisotopic Mass: 726.22231962
• SMILES: Cl.Cl.Cc1c(CCC(=O)O)/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(=C4CCC(=O)O)C)/C(=C3CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c2/C=C\3/N=C(C(=C3C)CCC(=O)O)/C=c/3\[nH]/c(=C\C4=N/C(=C\c(c1C)[nH]2)/C(=C4C)CCC(=O)O)/c(c3CCC(=O)O)C.Cl.Cl
• InChI: InChI=1S/C36H38N4O8.2ClH/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;;/h13-16,38-39H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);2*1H/b25-13-,26-13-,27-14-,28-15+,29-14-,30-15-,31-16-,32-16+
• InChIKey: WNJXOEFCEZJRAY-NQTCEERNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[10,15,20-tris(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid dihydrochloride
• IUPAC Traditional name: 3-[10,15,20-tris(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid dihydrochloride
• Synonyms: 3,8,13,17-Tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropionic acid dihydrochloride; COPROPORPHYRIN III DIHYDROCHLORIDE

Database IDs

• CAS Number: 68938-73-8
• EC Number: 273-142-6
• PubChem SID: 162093864
• PubChem CID: 173165

CALCULATED PROPERTIES

• Acid pKa: 3.5222676
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 1.7831953
• LogD (pH = 7.4): -5.036035
• Log P: 4.950889
• Molar Refractivity: 176.2558 cm^3
• Polarizability: 71.99323 Å^3
• Polar Surface Area: 206.56 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Protect from light

Product Information

• Purity: >97%

DETAILS

MP Biomedicals - 02194891

Dihydrochloride
Purity: >97%