3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-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: 105882
• Molecular Formular: C40H40Cl2N4O16
• Molecular Mass: 903.6688
• Monoisotopic Mass: 902.18163658
• SMILES: Cl.Cl.OC(=O)CCc1c2[nH]c(/C=C/3\N=C(/C=c/4\[nH]/c(=C\C5=N/C(=C\2)/C(=C5CC(=O)O)CCC(=O)O)/c(CC(=O)O)c4CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O)c1CC(=O)O
• Canonical SMILES: OC(=O)CCC1=C(CC(=O)O)C2=N/C/1=C\c1[nH]c(c(c1CC(=O)O)CCC(=O)O)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(CCC(=O)O)c3CC(=O)O)C(=C1CCC(=O)O)CC(=O)O.Cl.Cl
• InChI: InChI=1S/C40H38N4O16.2ClH/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29;;/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60);2*1H/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: UEEKYHDVHFJNRN-HXFTUNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-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: uroporphyrin III dihydrochloride
• Synonyms: UROPORPHYRIN III DIHYDROCHLORIDE

Database IDs

• PubChem SID: 162105357
• PubChem CID: 44134991

CALCULATED PROPERTIES

• Acid pKa: 3.1083255
• H Acceptors: 18
• H Donor: 10
• LogD (pH = 5.5): -8.111316
• LogD (pH = 7.4): -21.382458
• Log P: 3.5123403
• Molar Refractivity: 201.3214 cm^3
• Polarizability: 81.89206 Å^3
• Polar Surface Area: 355.76 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: >90%

DETAILS

MP Biomedicals - 02194899

Dihydrochloride
Purity: >90%