barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate

C50H38BaCl2N6O12S2 — CID 136707886

IUPACbarium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
SMILESCOc1cccc(/N=C(\[O-])c2cc3ccccc3c(/N=N/c3ccc(Cl)c(S(=O)(=O)O)c3C)c2[O-])c1.COc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(Cl)c(S(=O)(=O)O)c3C)c2O)c1.[Ba+2]
InChIInChI=1S/2C25H20ClN3O6S.Ba/c2*1-14-21(11-10-20(26)24(14)36(32,33)34)28-29-22-18-9-4-3-6-15(18)12-19(23(22)30)25(31)27-16-7-5-8-17(13-16)35-2;/h2*3-13,30H,1-2H3,(H,27,31)(H,32,33,34);/q;;+2/p-2/b2*29-28+;
InChIKeyYBDAQWVLTFHFLC-PJGVNEGMSA-L
MW1187.25 g/mol
LogP11.03
Rot. Bonds12

About barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate

barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate (PubChem CID 136707886) has the molecular formula C50H38BaCl2N6O12S2 and a molecular weight of 1187.25 g/mol. Its IUPAC name is barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

Molecular Properties

Compound Namebarium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
PubChem CID136707886
Molecular FormulaC50H38BaCl2N6O12S2
Molecular Weight1187.25 g/mol
Exact Mass1186.04
IUPAC Namebarium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
SMILESCOc1cccc(/N=C(\[O-])c2cc3ccccc3c(/N=N/c3ccc(Cl)c(S(=O)(=O)O)c3C)c2[O-])c1.COc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(Cl)c(S(=O)(=O)O)c3C)c2O)c1.[Ba+2]
InChIInChI=1S/2C25H20ClN3O6S.Ba/c2*1-14-21(11-10-20(26)24(14)36(32,33)34)28-29-22-18-9-4-3-6-15(18)12-19(23(22)30)25(31)27-16-7-5-8-17(13-16)35-2;/h2*3-13,30H,1-2H3,(H,27,31)(H,32,33,34);/q;;+2/p-2/b2*29-28+;
InChIKeyYBDAQWVLTFHFLC-PJGVNEGMSA-L
XLogP11.03
TPSA284.45 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.25
LogP ≤ 511.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

barium(2+);2-chloro-6-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(3-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136707874
calcium;2-chloro-6-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(3-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708559
calcium;3-chloro-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid;4-[(6-chloro-3-methyl-2-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708575
calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708567
6-chloro-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707947
barium(2+);2-chloro-4-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-2-methyl-4-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708224
barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708080
barium(2+);2-chloro-4-ethyl-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-6-ethyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708050
calcium;6-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708535
barium(2+);5-chloro-3-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(4-chloro-2-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708084
barium(2+);4-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-2-methyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708278
barium(2+);2-chloro-3-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid;4-[(2-chloro-4-ethyl-3-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708422

Frequently Asked Questions

What is the IUPAC name of barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?
The IUPAC name of barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate (CID 136707886) is barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate.
What is the SMILES notation for barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?
The canonical SMILES for barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate is COc1cccc(/N=C(\[O-])c2cc3ccccc3c(/N=N/c3ccc(Cl)c(S(=O)(=O)O)c3C)c2[O-])c1.COc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(Cl)c(S(=O)(=O)O)c3C)c2O)c1.[Ba+2].
What is the InChIKey of barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?
The InChIKey is YBDAQWVLTFHFLC-PJGVNEGMSA-L. The full InChI is InChI=1S/2C25H20ClN3O6S.Ba/c2*1-14-21(11-10-20(26)24(14)36(32,33)34)28-29-22-18-9-4-3-6-15(18)12-19(23(22)30)25(31)27-16-7-5-8-17(13-16)35-2;/h2*3-13,30H,1-2H3,(H,27,31)(H,32,33,34);/q;;+2/p-2/b2*29-28+;.
What are the key properties of barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?
barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate has a molecular weight of 1187.25 g/mol, XLogP of 11.03, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate is sourced from PubChem (CID 136707886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).