barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate

C34H26BaN4O8S2 — CID 136694057

IUPACbarium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
SMILESCc1ccc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)O)c1.Cc1ccc(/N=N/c2c([O-])ccc3ccccc23)c(S(=O)(=O)[O-])c1.[Ba+2]
InChIInChI=1S/2C17H14N2O4S.Ba/c2*1-11-6-8-14(16(10-11)24(21,22)23)18-19-17-13-5-3-2-4-12(13)7-9-15(17)20;/h2*2-10,20H,1H3,(H,21,22,23);/q;;+2/p-2/b2*19-18+;
InChIKeyJDNUEJZWMBPPMW-VFUQPONKSA-L
MW820.06 g/mol
LogP7.68
Rot. Bonds6

About barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate

barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate (PubChem CID 136694057) has the molecular formula C34H26BaN4O8S2 and a molecular weight of 820.06 g/mol. Its IUPAC name is barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namebarium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
PubChem CID136694057
Molecular FormulaC34H26BaN4O8S2
Molecular Weight820.06 g/mol
Exact Mass820.02
IUPAC Namebarium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
SMILESCc1ccc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)O)c1.Cc1ccc(/N=N/c2c([O-])ccc3ccccc23)c(S(=O)(=O)[O-])c1.[Ba+2]
InChIInChI=1S/2C17H14N2O4S.Ba/c2*1-11-6-8-14(16(10-11)24(21,22)23)18-19-17-13-5-3-2-4-12(13)7-9-15(17)20;/h2*2-10,20H,1H3,(H,21,22,23);/q;;+2/p-2/b2*19-18+;
InChIKeyJDNUEJZWMBPPMW-VFUQPONKSA-L
XLogP7.68
TPSA204.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.06
LogP ≤ 57.68
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'}

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Related Compounds

barium(2+);5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylbenzenesulfonic acid;2-methyl-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170841651
barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 170839666
5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
CID 139595511
barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
CID 165415560
bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
CID 167712727
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate
CID 102269573
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
strontium bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid)
CID 137216273
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methyl-2-[(2-methyl-5-sulfophenyl)diazenyl]benzenesulfonic acid
CID 2748965
chromium(3+);1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;5-nitro-2-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170852043
disodium;hydride;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 173040518

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate?
The IUPAC name of barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate (CID 136694057) is barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate.
What is the SMILES notation for barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate?
The canonical SMILES for barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate is Cc1ccc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)O)c1.Cc1ccc(/N=N/c2c([O-])ccc3ccccc23)c(S(=O)(=O)[O-])c1.[Ba+2].
What is the InChIKey of barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate?
The InChIKey is JDNUEJZWMBPPMW-VFUQPONKSA-L. The full InChI is InChI=1S/2C17H14N2O4S.Ba/c2*1-11-6-8-14(16(10-11)24(21,22)23)18-19-17-13-5-3-2-4-12(13)7-9-15(17)20;/h2*2-10,20H,1H3,(H,21,22,23);/q;;+2/p-2/b2*19-18+;.
What are the key properties of barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate?
barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate has a molecular weight of 820.06 g/mol, XLogP of 7.68, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate is sourced from PubChem (CID 136694057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).