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50865-01-5 molecular structure
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disodium 3-[20-(2-carboxylatoethyl)-10,15-diethenyl-5,9,14,19-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]propanoate

ChemBase ID: 150564
Molecular Formular: C34H32N4Na2O4
Molecular Mass: 606.62182
Monoisotopic Mass: 606.22189409
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(=C5C)CCC(=O)[O-])/[nH]4)C=C)C)C(=C3C)C=C.[Na+].[Na+]
Canonical SMILES:
C=CC1=C(C)/C/2=C/c3[nH]c(c(c3C)CCC(=O)[O-])/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(C)c4C=C)C(=C3CCC(=O)[O-])C.[Na+].[Na+]
InChI:
InChI=1S/C34H34N4O4.2Na/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;/q;2*+1/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKey:
JZRNDUPVNXWZDY-HXFTUNQESA-L

Cite this record

CBID:150564 http://www.chembase.cn/molecule-150564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 3-[20-(2-carboxylatoethyl)-10,15-diethenyl-5,9,14,19-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]propanoate
IUPAC Traditional name
disodium 3-[20-(2-carboxylatoethyl)-10,15-diethenyl-5,9,14,19-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]propanoate
Synonyms
3,7,12,17-Tetramethyl-8,13-divinyl-2,18-porphinedipropionic acid disodium salt
Depocolin-S
Ooporphyrin disodium salt
Protoporphyrin IX disodium salt
Protoporphyrin IX disodium salt
Zinc ionophore II
3,7,12,17-四甲基-8,13-二乙烯基-2,18-卟吩二丙酸 二钠盐
原卟啉钠
蛋壳卟啉 二钠盐
原卟啉 IX 二钠盐
原卟啉 IX 二钠盐
锌离子载体 II
CAS Number
50865-01-5
EC Number
256-815-9
MDL Number
MFCD00151108
Beilstein Number
5227034
PubChem SID
24855640
162244725
24858198
PubChem CID
71484

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6825151  H Acceptors
H Donor LogD (pH = 5.5) 5.600841 
LogD (pH = 7.4) 2.2467244  Log P 6.7771406 
Molar Refractivity 185.4854 cm3 Polarizability 66.860374 Å3
Polar Surface Area 137.62 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (HPLC) expand Show data source
Grade
for fluorescence expand Show data source
Selectophore™ expand Show data source
Loss on Drying
≤4% loss on drying expand Show data source
Empirical Formula (Hill Notation)
C34H32N4Na2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 258385 external link
Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Sigma Aldrich - 30157 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Determination of zinc in aqueous and non-aqueous media, indicator electrode for the titrimetric determination of zinc with EDTA1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH
Sigma Aldrich - 82512 external link
Other Notes
Activates soluble guanylate cyclase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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