barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate

C36H34BaCl2N6O10S2 — CID 170841659

IUPACbarium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate
SMILESCC(=O)C(/N=N/c1cc(C)c(Cl)cc1S(=O)(=O)O)C(=O)Nc1ccccc1C.CC(=O)C(/N=N/c1cc(C)c(Cl)cc1S(=O)(=O)[O-])/C([O-])=N/c1ccccc1C.[Ba+2]
InChIInChI=1S/2C18H18ClN3O5S.Ba/c2*1-10-6-4-5-7-14(10)20-18(24)17(12(3)23)22-21-15-8-11(2)13(19)9-16(15)28(25,26)27;/h2*4-9,17H,1-3H3,(H,20,24)(H,25,26,27);/q;;+2/p-2/b2*22-21+;
InChIKeyIIKPGPXYFMVVRJ-JTVZJQPRSA-L
MW983.07 g/mol
LogP6.50
Rot. Bonds12

About barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate

barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate (PubChem CID 170841659) has the molecular formula C36H34BaCl2N6O10S2 and a molecular weight of 983.07 g/mol. Its IUPAC name is barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate.

Molecular Properties

Compound Namebarium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate
PubChem CID170841659
Molecular FormulaC36H34BaCl2N6O10S2
Molecular Weight983.07 g/mol
Exact Mass982.02
IUPAC Namebarium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate
SMILESCC(=O)C(/N=N/c1cc(C)c(Cl)cc1S(=O)(=O)O)C(=O)Nc1ccccc1C.CC(=O)C(/N=N/c1cc(C)c(Cl)cc1S(=O)(=O)[O-])/C([O-])=N/c1ccccc1C.[Ba+2]
InChIInChI=1S/2C18H18ClN3O5S.Ba/c2*1-10-6-4-5-7-14(10)20-18(24)17(12(3)23)22-21-15-8-11(2)13(19)9-16(15)28(25,26)27;/h2*4-9,17H,1-3H3,(H,20,24)(H,25,26,27);/q;;+2/p-2/b2*22-21+;
InChIKeyIIKPGPXYFMVVRJ-JTVZJQPRSA-L
XLogP6.50
TPSA259.67 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.07
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate with MolForge

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Related Compounds

4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
CID 21115874
4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate
CID 163874671
(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
CID 99649677
[1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt
CID 156595455
strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate
CID 170846363
4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid
CID 54063207
N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 57349604
(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide
CID 124673872
4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid
CID 142838596
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71435005
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
sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate
CID 102269573

Frequently Asked Questions

What is the IUPAC name of barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate?
The IUPAC name of barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate (CID 170841659) is barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate.
What is the SMILES notation for barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate?
The canonical SMILES for barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate is CC(=O)C(/N=N/c1cc(C)c(Cl)cc1S(=O)(=O)O)C(=O)Nc1ccccc1C.CC(=O)C(/N=N/c1cc(C)c(Cl)cc1S(=O)(=O)[O-])/C([O-])=N/c1ccccc1C.[Ba+2].
What is the InChIKey of barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate?
The InChIKey is IIKPGPXYFMVVRJ-JTVZJQPRSA-L. The full InChI is InChI=1S/2C18H18ClN3O5S.Ba/c2*1-10-6-4-5-7-14(10)20-18(24)17(12(3)23)22-21-15-8-11(2)13(19)9-16(15)28(25,26)27;/h2*4-9,17H,1-3H3,(H,20,24)(H,25,26,27);/q;;+2/p-2/b2*22-21+;.
What are the key properties of barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate?
barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate has a molecular weight of 983.07 g/mol, XLogP of 6.50, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate is sourced from PubChem (CID 170841659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).