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1263-63-4 molecular structure
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methyl 3-[10,15-diethyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoate

ChemBase ID: 150847
Molecular Formular: C36H42N4O4
Molecular Mass: 594.74308
Monoisotopic Mass: 594.32060584
SMILES and InChIs

SMILES:
CCc1c(/c/2=C/C3=N/C(=C\C4=N/C(=C\c5c(c(c([nH]5)/C=c/1\[nH]2)C)CCC(=O)OC)/C(=C4C)CCC(=O)OC)/C(=C3CC)C)C
Canonical SMILES:
COC(=O)CCC1=C(C)C2=N/C/1=C\c1[nH]c(c(c1CCC(=O)OC)C)/C=c/1\[nH]/c(=C\C3=N/C(=C\2)/C(=C3CC)C)/c(c1CC)C
InChI:
InChI=1S/C36H42N4O4/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/h15-18,38,40H,9-14H2,1-8H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-
InChIKey:
SQMOJNBMZGPIKC-MFBGAUBSSA-N

Cite this record

CBID:150847 http://www.chembase.cn/molecule-150847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[10,15-diethyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoate
IUPAC Traditional name
methyl 3-[10,15-diethyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoate
Synonyms
NSC 16668
Dimethyl 7,12-diethyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropionate
Mesoporphyrin IX dimethyl ester
7,12-二乙基-3,8,13,17-四甲基-21H,23H-卟啉-2,18-二丙酸二甲酯
中卟啉 IX 二甲酯
CAS Number
1263-63-4
EC Number
215-030-1
MDL Number
MFCD00010036
PubChem SID
162245007
24855639
PubChem CID
79151

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
258350 external link Add to cart Please log in.
Data Source Data ID
PubChem 79151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.81289  H Acceptors
H Donor LogD (pH = 5.5) 8.98029 
LogD (pH = 7.4) 9.057115  Log P 9.0581665 
Molar Refractivity 173.2612 cm3 Polarizability 71.440674 Å3
Polar Surface Area 109.96 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
214-215 °C(lit.) expand Show data source
Absorption Wavelength
λmax 400 nm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Empirical Formula (Hill Notation)
C36H42N4O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 258350 external link
Packaging
100 mg in glass bottle
Application
Reactant for:
• Metalation reactions1
• H2-hydrogenations2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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