methyl 3-[9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-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]propanoate

• ChemBase ID: 104565
• Molecular Formular: C36H38N4O4
• Molecular Mass: 590.71132
• Monoisotopic Mass: 590.28930572
• SMILES: COC(=O)CCc1c(C)/c/2=C/C3=N/C(=C/c4c(C=C)c(C)c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4C)CCC(=O)OC)/C(=C3C=C)C
• Canonical SMILES: COC(=O)CCC1=C(C)/C/2=C/c3[nH]c(c(c3C)C=C)/C=C\3/N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CCC(=O)OC)c4C)C(=C3C)C=C
• InChI: InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15-,28-15-,29-16+,30-17-,31-16-,32-17+,33-18-,34-18-
• InChIKey: WASRLAPXOHTNAX-JHUAAIJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-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]propanoate
• IUPAC Traditional name: protoporphyrin dimethyl ester
• Synonyms: PROTOPORPHYRIN IX DIMETHYL ESTER

Database IDs

• CAS Number: 5522-66-7
• EC Number: 226-870-3
• PubChem SID: 162092773
• PubChem CID: 194637

CALCULATED PROPERTIES

• Acid pKa: 15.538519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 8.53852
• LogD (pH = 7.4): 8.614572
• Log P: 8.615591
• Molar Refractivity: 173.3494 cm^3
• Polarizability: 71.29645 Å^3
• Polar Surface Area: 109.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02156424

From Ox Hemin
Purity: 95%
Crystalline
ε₄₀₇≥2.89x10^3(1% in CHCl₃)