barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate

C17H11BaClN2O10S3 — CID 135853581

IUPACbarium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
SMILESCc1cc(S(=O)(=O)O)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1Cl.[Ba+2]
InChIInChI=1S/C17H13ClN2O10S3.Ba/c1-8-4-14(32(25,26)27)13(7-12(8)18)19-20-16-11-3-2-10(31(22,23)24)5-9(11)6-15(17(16)21)33(28,29)30;/h2-7,21H,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);/q;+2/p-2/b20-19+;
InChIKeyWWLROPLRXSQGBH-RZLHGTIFSA-L
MW672.26 g/mol
LogP2.60
Rot. Bonds5

About barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate

barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate (PubChem CID 135853581) has the molecular formula C17H11BaClN2O10S3 and a molecular weight of 672.26 g/mol. Its IUPAC name is barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namebarium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
PubChem CID135853581
Molecular FormulaC17H11BaClN2O10S3
Molecular Weight672.26 g/mol
Exact Mass671.83
IUPAC Namebarium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
SMILESCc1cc(S(=O)(=O)O)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1Cl.[Ba+2]
InChIInChI=1S/C17H13ClN2O10S3.Ba/c1-8-4-14(32(25,26)27)13(7-12(8)18)19-20-16-11-3-2-10(31(22,23)24)5-9(11)6-15(17(16)21)33(28,29)30;/h2-7,21H,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);/q;+2/p-2/b20-19+;
InChIKeyWWLROPLRXSQGBH-RZLHGTIFSA-L
XLogP2.60
TPSA213.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

Analyze barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(barium(2+));4-[(5-chloro-4-methyl-2-sulfonatophenyl)diazenyl]-3-oxidonaphthalene-2,7-disulfonate;5-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
CID 170845274
barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
CID 165415560
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride
CID 173363896
sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
CID 136502137
trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide
CID 160673317
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 172688639
4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136863141
5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
CID 139595511

Frequently Asked Questions

What is the IUPAC name of barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate?
The IUPAC name of barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate (CID 135853581) is barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.
What is the SMILES notation for barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate?
The canonical SMILES for barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate is Cc1cc(S(=O)(=O)O)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1Cl.[Ba+2].
What is the InChIKey of barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate?
The InChIKey is WWLROPLRXSQGBH-RZLHGTIFSA-L. The full InChI is InChI=1S/C17H13ClN2O10S3.Ba/c1-8-4-14(32(25,26)27)13(7-12(8)18)19-20-16-11-3-2-10(31(22,23)24)5-9(11)6-15(17(16)21)33(28,29)30;/h2-7,21H,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);/q;+2/p-2/b20-19+;.
What are the key properties of barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate?
barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate has a molecular weight of 672.26 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate is sourced from PubChem (CID 135853581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).