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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
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ChemBase ID:
105876
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Molecular Formular:
C36H40Cl2N4O8
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Molecular Mass:
727.6308
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Monoisotopic Mass:
726.22231962
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SMILES and InChIs
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
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Cite this record
CBID:105876 http://www.chembase.cn/molecule-105876.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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3,8,13,17-Tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropionic acid dihydrochloride
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COPROPORPHYRIN III DIHYDROCHLORIDE
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CAS Number
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EC Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.5222676
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H Acceptors
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10
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H Donor
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6
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LogD (pH = 5.5)
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1.7831953
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LogD (pH = 7.4)
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-5.036035
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Log P
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4.950889
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Molar Refractivity
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176.2558 cm3
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Polarizability
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71.99323 Å3
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Polar Surface Area
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206.56 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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0°C, Protect from light
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Show
data source
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MSDS Link
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Purity
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>97%
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Show
data source
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Certificate of Analysis
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent