3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-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: 105880
• Molecular Formular: C40H40Cl2N4O16
• Molecular Mass: 903.6688
• Monoisotopic Mass: 902.18163658
• SMILES: Cl.Cl.OC(=O)CCc1c(CC(=O)O)/c/2=C/C3=N/C(=C/c4c(CCC(=O)O)c(CC(=O)O)c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4CCC(=O)O)CC(=O)O)/C(=C3CCC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CCC1=C(CC(=O)O)/C/2=C\c3[nH]c(c(c3CCC(=O)O)CC(=O)O)/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CC(=O)O)c4CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O.Cl.Cl
• InChI: InChI=1S/C40H38N4O16.2ClH/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)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-,26-14-,27-15+,28-16-,29-14-,30-13+,31-16-,32-15-
• InChIKey: DZLKLVAJOHLPKP-YLFZIEKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-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; 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-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-4-yl]propanoic acid dihydrochloride
• IUPAC Traditional name: uroporphyrin I dihydrochloride; 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-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-4-yl]propanoic acid dihydrochloride
• Synonyms: UROPORPHYRIN I DIHYDROCHLORIDE; Uroporphyrin I dihydrochloride

Database IDs

• CAS Number: 68929-06-6
• EC Number: 273-038-0
• MDL Number: MFCD00058110
• PubChem SID: 162086864
• PubChem CID: 111821

CALCULATED PROPERTIES

• Acid pKa: 3.164977
• H Acceptors: 18
• H Donor: 10
• LogD (pH = 5.5): -7.785802
• LogD (pH = 7.4): -21.199678
• 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

Physical Property

• Melting Point: Decomposes

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 02194897

Dihydrochloride
Purity: >95%

Sigma Aldrich - U3128

Preparation Note
Enzymatically prepared