Home > Compound List > Compound details
69477-27-6 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:132056 http://www.chembase.cn/molecule-132056.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
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
CAS Number
69477-27-6
MDL Number
MFCD00013469
PubChem SID
24855660
162226333
PubChem CID
16211732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.556046  H Acceptors 10 
H Donor LogD (pH = 5.5) 1.923932 
LogD (pH = 7.4) -4.9299426  Log P 5.003864 
Molar Refractivity 176.2558 cm3 Polarizability 71.99323 Å3
Polar Surface Area 206.56 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 395 nm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C36H38N4O8 · 2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 258784 external link
Packaging
25, 100 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle