calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate

C34H20CaCl2N4O12S2 — CID 136714496

IUPACcalcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
SMILESO=C(O)c1cc2ccccc2c(/N=N/c2cccc(S(=O)(=O)O)c2Cl)c1O.O=C([O-])c1cc2ccccc2c(/N=N/c2cccc(S(=O)(=O)O)c2Cl)c1[O-].[Ca+2]
InChIInChI=1S/2C17H11ClN2O6S.Ca/c2*18-14-12(6-3-7-13(14)27(24,25)26)19-20-15-10-5-2-1-4-9(10)8-11(16(15)21)17(22)23;/h2*1-8,21H,(H,22,23)(H,24,25,26);/q;;+2/p-2/b2*20-19+;
InChIKeySEKMRQZNRBZHRJ-FFRZOONGSA-L
MW851.67 g/mol
LogP6.77
Rot. Bonds8

About calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate

calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate (PubChem CID 136714496) has the molecular formula C34H20CaCl2N4O12S2 and a molecular weight of 851.67 g/mol. Its IUPAC name is calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate.

Molecular Properties

Compound Namecalcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
PubChem CID136714496
Molecular FormulaC34H20CaCl2N4O12S2
Molecular Weight851.67 g/mol
Exact Mass849.95
IUPAC Namecalcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
SMILESO=C(O)c1cc2ccccc2c(/N=N/c2cccc(S(=O)(=O)O)c2Cl)c1O.O=C([O-])c1cc2ccccc2c(/N=N/c2cccc(S(=O)(=O)O)c2Cl)c1[O-].[Ca+2]
InChIInChI=1S/2C17H11ClN2O6S.Ca/c2*18-14-12(6-3-7-13(14)27(24,25)26)19-20-15-10-5-2-1-4-9(10)8-11(16(15)21)17(22)23;/h2*1-8,21H,(H,22,23)(H,24,25,26);/q;;+2/p-2/b2*20-19+;
InChIKeySEKMRQZNRBZHRJ-FFRZOONGSA-L
XLogP6.77
TPSA278.90 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.67
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 136864822
calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride
CID 173363896
3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate
CID 102164713
barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 170839666
disodium;hydride;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 173040518
calcium;3-chloro-4-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708536
strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate
CID 135666449
calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135487685
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136855518
calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708716
CID 135853525
CID 135853525
calcium;3-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate
CID 136708596

Frequently Asked Questions

What is the IUPAC name of calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate?
The IUPAC name of calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate (CID 136714496) is calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate.
What is the SMILES notation for calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate?
The canonical SMILES for calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate is O=C(O)c1cc2ccccc2c(/N=N/c2cccc(S(=O)(=O)O)c2Cl)c1O.O=C([O-])c1cc2ccccc2c(/N=N/c2cccc(S(=O)(=O)O)c2Cl)c1[O-].[Ca+2].
What is the InChIKey of calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate?
The InChIKey is SEKMRQZNRBZHRJ-FFRZOONGSA-L. The full InChI is InChI=1S/2C17H11ClN2O6S.Ca/c2*18-14-12(6-3-7-13(14)27(24,25)26)19-20-15-10-5-2-1-4-9(10)8-11(16(15)21)17(22)23;/h2*1-8,21H,(H,22,23)(H,24,25,26);/q;;+2/p-2/b2*20-19+;.
What are the key properties of calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate?
calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate has a molecular weight of 851.67 g/mol, XLogP of 6.77, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate is sourced from PubChem (CID 136714496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).