barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)

C34H26BaCl2N4O8S2+2 — CID 165415560

IUPACbarium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
SMILESCc1cc(S(=O)(=O)O)c(/N=N/c2c(O)ccc3ccccc23)cc1Cl.Cc1cc(S(=O)(=O)O)c(/N=N/c2c(O)ccc3ccccc23)cc1Cl.[Ba+2]
InChIInChI=1S/2C17H13ClN2O4S.Ba/c2*1-10-8-16(25(22,23)24)14(9-13(10)18)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/b2*20-19+;
InChIKeyOTLKEWOVEAZDMR-FFRZOONGSA-N
MW890.97 g/mol
LogP9.96
Rot. Bonds6

About barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)

barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid) (PubChem CID 165415560) has the molecular formula C34H26BaCl2N4O8S2+2 and a molecular weight of 890.97 g/mol. Its IUPAC name is barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid).

Molecular Properties

Compound Namebarium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
PubChem CID165415560
Molecular FormulaC34H26BaCl2N4O8S2+2
Molecular Weight890.97 g/mol
Exact Mass889.96
IUPAC Namebarium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
SMILESCc1cc(S(=O)(=O)O)c(/N=N/c2c(O)ccc3ccccc23)cc1Cl.Cc1cc(S(=O)(=O)O)c(/N=N/c2c(O)ccc3ccccc23)cc1Cl.[Ba+2]
InChIInChI=1S/2C17H13ClN2O4S.Ba/c2*1-10-8-16(25(22,23)24)14(9-13(10)18)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/b2*20-19+;
InChIKeyOTLKEWOVEAZDMR-FFRZOONGSA-N
XLogP9.96
TPSA198.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.97
LogP ≤ 59.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

strontium bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid)
CID 137216273
5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
CID 139595511
sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate
CID 102269573
2-chloro-5-[[4-hydroxy-5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 170843268
calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride
CID 173363896
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methyl-2-[(2-methyl-5-sulfophenyl)diazenyl]benzenesulfonic acid
CID 2748965
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135565739
barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 136694057
barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 135853581
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate
CID 170846181

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)?
The IUPAC name of barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid) (CID 165415560) is barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid).
What is the SMILES notation for barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)?
The canonical SMILES for barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid) is Cc1cc(S(=O)(=O)O)c(/N=N/c2c(O)ccc3ccccc23)cc1Cl.Cc1cc(S(=O)(=O)O)c(/N=N/c2c(O)ccc3ccccc23)cc1Cl.[Ba+2].
What is the InChIKey of barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)?
The InChIKey is OTLKEWOVEAZDMR-FFRZOONGSA-N. The full InChI is InChI=1S/2C17H13ClN2O4S.Ba/c2*1-10-8-16(25(22,23)24)14(9-13(10)18)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/b2*20-19+;.
What are the key properties of barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)?
barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid) has a molecular weight of 890.97 g/mol, XLogP of 9.96, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid) is sourced from PubChem (CID 165415560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).