3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid dihydrochloride

• ChemBase ID: 132056
• Molecular Formular: C36H40Cl2N4O8
• Molecular Mass: 727.6308
• Monoisotopic Mass: 726.22231962
• SMILES: Cc1c2/C=C/3\N=C(/C=c\4/c(c(/c(=C/C5=N/C(=C\c(c1CCC(=O)O)[nH]2)/C(=C5CCC(=O)O)C)/[nH]4)C)CCC(=O)O)C(=C3CCC(=O)O)C.Cl.Cl
• Canonical SMILES: OC(=O)CCC1=C(C)/C/2=C/c3[nH]c(c(c3CCC(=O)O)C)/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(C)c4CCC(=O)O)C(=C3CCC(=O)O)C.Cl.Cl
• InChI: InChI=1S/C36H38N4O8.2ClH/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;;/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);2*1H/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-
• InChIKey: XROPZSRTTZKNQB-ARSPAUKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-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: 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-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: 3,8,13,18-Tetramethyl-21H,23H-porphine-2,7,12,17-tetrapropionic acid dihydrochloride; Coproporphyrin I dihydrochloride; 3,8,13,18-四甲基-21H,23H-卟吩-2,7,12,17-四丙酸 二盐酸盐; 粪卟啉 I 二盐酸盐

Database IDs

• CAS Number: 69477-27-6
• MDL Number: MFCD00013469
• PubChem SID: 24855660; 162226333
• PubChem CID: 16211732

CALCULATED PROPERTIES

• Acid pKa: 3.556046
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 1.923932
• LogD (pH = 7.4): -4.9299426
• Log P: 5.003864
• 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

Physical Property

• Absorption Wavelength: λmax 395 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C36H38N4O8 · 2HCl

DETAILS

Sigma Aldrich - 258784

Packaging
25, 100 mg in glass bottle