barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate

C18H12BaN2O6S — CID 170839666

IUPACbarium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
SMILESCc1ccc(/N=N/c2c([O-])c(C(=O)[O-])cc3ccccc23)c(S(=O)(=O)O)c1.[Ba+2]
InChIInChI=1S/C18H14N2O6S.Ba/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-19+;
InChIKeyGSEGKBMSKPDICA-RZLHGTIFSA-L
MW521.70 g/mol
LogP1.87
Rot. Bonds4

About barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate

barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate (PubChem CID 170839666) has the molecular formula C18H12BaN2O6S and a molecular weight of 521.70 g/mol. Its IUPAC name is barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate.

Molecular Properties

Compound Namebarium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
PubChem CID170839666
Molecular FormulaC18H12BaN2O6S
Molecular Weight521.70 g/mol
Exact Mass521.95
IUPAC Namebarium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
SMILESCc1ccc(/N=N/c2c([O-])c(C(=O)[O-])cc3ccccc23)c(S(=O)(=O)O)c1.[Ba+2]
InChIInChI=1S/C18H14N2O6S.Ba/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-19+;
InChIKeyGSEGKBMSKPDICA-RZLHGTIFSA-L
XLogP1.87
TPSA142.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.70
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
CID 167712727
disodium;hydride;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 173040518
3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate
CID 102164713
barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 136694057
calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 136714496
2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135487685
CID 135853525
CID 135853525
barium(2+);bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-2-sulfonate)
CID 136855882
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

Frequently Asked Questions

What is the IUPAC name of barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate?
The IUPAC name of barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate (CID 170839666) is barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate.
What is the SMILES notation for barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate?
The canonical SMILES for barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate is Cc1ccc(/N=N/c2c([O-])c(C(=O)[O-])cc3ccccc23)c(S(=O)(=O)O)c1.[Ba+2].
What is the InChIKey of barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate?
The InChIKey is GSEGKBMSKPDICA-RZLHGTIFSA-L. The full InChI is InChI=1S/C18H14N2O6S.Ba/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-19+;.
What are the key properties of barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate?
barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate has a molecular weight of 521.70 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate is sourced from PubChem (CID 170839666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).