calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride

C18H15CaClN2O6S — CID 173363896

IUPACcalcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride
SMILESCc1cc(S(=O)(=O)O)c(/N=N/c2c(O)c(C(=O)O)cc3ccccc23)cc1Cl.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H13ClN2O6S.Ca.2H/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;;;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);;;/q;+2;2*-1/b21-20+;;;
InChIKeyVMGISBOIVFFLLN-BFUOAJNWSA-N
MW462.92 g/mol
LogP4.71
Rot. Bonds4

About calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride

calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride (PubChem CID 173363896) has the molecular formula C18H15CaClN2O6S and a molecular weight of 462.92 g/mol. Its IUPAC name is calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride.

Molecular Properties

Compound Namecalcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride
PubChem CID173363896
Molecular FormulaC18H15CaClN2O6S
Molecular Weight462.92 g/mol
Exact Mass462.00
IUPAC Namecalcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride
SMILESCc1cc(S(=O)(=O)O)c(/N=N/c2c(O)c(C(=O)O)cc3ccccc23)cc1Cl.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H13ClN2O6S.Ca.2H/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;;;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);;;/q;+2;2*-1/b21-20+;;;
InChIKeyVMGISBOIVFFLLN-BFUOAJNWSA-N
XLogP4.71
TPSA136.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

disodium;hydride;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 173040518
barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
CID 165415560
4-chloro-2-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136854997
4-chloro-2-[[3-[(3-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855117
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
4-[(2-chloro-6-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 3018314
4-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855386
strontium bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid)
CID 137216273
calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 136714496
CID 135853525
CID 135853525
5-chloro-2-[[3-[(2-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855284
2-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136707939

Frequently Asked Questions

What is the IUPAC name of calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride?
The IUPAC name of calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride (CID 173363896) is calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride.
What is the SMILES notation for calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride?
The canonical SMILES for calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride is Cc1cc(S(=O)(=O)O)c(/N=N/c2c(O)c(C(=O)O)cc3ccccc23)cc1Cl.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride?
The InChIKey is VMGISBOIVFFLLN-BFUOAJNWSA-N. The full InChI is InChI=1S/C18H13ClN2O6S.Ca.2H/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;;;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);;;/q;+2;2*-1/b21-20+;;;.
What are the key properties of calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride?
calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride has a molecular weight of 462.92 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride is sourced from PubChem (CID 173363896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).