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

C34H20Ba3Cl2N4O20S6 — CID 170845274

IUPACtris(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
SMILESCc1cc(S(=O)(=O)O)c(/N=N/c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)cc1Cl.Cc1cc(S(=O)(=O)[O-])c(/N=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1Cl.[Ba+2].[Ba+2].[Ba+2]
InChIInChI=1S/2C17H13ClN2O10S3.3Ba/c2*1-8-4-14(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*2-7,21H,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;;3*+2/p-6/b2*20-19+;;;
InChIKeyXNQTVNKHGQNOQM-ZELMBCLWSA-H
MW1479.83 g/mol
LogP3.55
Rot. Bonds10

About 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

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 (PubChem CID 170845274) has the molecular formula C34H20Ba3Cl2N4O20S6 and a molecular weight of 1479.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametris(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
PubChem CID170845274
Molecular FormulaC34H20Ba3Cl2N4O20S6
Molecular Weight1479.83 g/mol
Exact Mass1479.55
IUPAC Nametris(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
SMILESCc1cc(S(=O)(=O)O)c(/N=N/c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)cc1Cl.Cc1cc(S(=O)(=O)[O-])c(/N=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1Cl.[Ba+2].[Ba+2].[Ba+2]
InChIInChI=1S/2C17H13ClN2O10S3.3Ba/c2*1-8-4-14(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*2-7,21H,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;;3*+2/p-6/b2*20-19+;;;
InChIKeyXNQTVNKHGQNOQM-ZELMBCLWSA-H
XLogP3.55
TPSA433.10 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001479.83
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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

barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 135853581
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731
barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
CID 165415560
CID 135853525
CID 135853525
disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
CID 170853160
trisodium;5-[[3-methyl-4-[[2-methyl-4-[(2-oxido-3,6-disulfonaphthalen-1-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 170840988
triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 165361182
sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate
CID 102269573
trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate
CID 102269757
5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
CID 139595511
3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 135962620

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(S(=O)(=O)O)c(/N=N/c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)cc1Cl.Cc1cc(S(=O)(=O)[O-])c(/N=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1Cl.[Ba+2].[Ba+2].[Ba+2].
What is the InChIKey of 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?
The InChIKey is XNQTVNKHGQNOQM-ZELMBCLWSA-H. The full InChI is InChI=1S/2C17H13ClN2O10S3.3Ba/c2*1-8-4-14(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*2-7,21H,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;;3*+2/p-6/b2*20-19+;;;.
What are the key properties of 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?
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 has a molecular weight of 1479.83 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170845274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).