strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate

C32H26N8O14S2Sr — CID 170846363

IUPACstrontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate
SMILESCC(=O)C(/N=N/c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(=O)Nc1ccccc1.CC(=O)C(/N=N/c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-])/C([O-])=N/c1ccccc1.[Sr+2]
InChIInChI=1S/2C16H14N4O7S.Sr/c2*1-10(21)15(16(22)17-11-5-3-2-4-6-11)19-18-13-8-7-12(28(25,26)27)9-14(13)20(23)24;/h2*2-9,15H,1H3,(H,17,22)(H,25,26,27);/q;;+2/p-2/b2*19-18+;
InChIKeyIQKRSRCCAZSOHO-VFUQPONKSA-L
MW898.36 g/mol
LogP3.77
Rot. Bonds14

About strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate

strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate (PubChem CID 170846363) has the molecular formula C32H26N8O14S2Sr and a molecular weight of 898.36 g/mol. Its IUPAC name is strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate.

Molecular Properties

Compound Namestrontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate
PubChem CID170846363
Molecular FormulaC32H26N8O14S2Sr
Molecular Weight898.36 g/mol
Exact Mass898.01
IUPAC Namestrontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate
SMILESCC(=O)C(/N=N/c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(=O)Nc1ccccc1.CC(=O)C(/N=N/c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-])/C([O-])=N/c1ccccc1.[Sr+2]
InChIInChI=1S/2C16H14N4O7S.Sr/c2*1-10(21)15(16(22)17-11-5-3-2-4-6-11)19-18-13-8-7-12(28(25,26)27)9-14(13)20(23)24;/h2*2-9,15H,1H3,(H,17,22)(H,25,26,27);/q;;+2/p-2/b2*19-18+;
InChIKeyIQKRSRCCAZSOHO-VFUQPONKSA-L
XLogP3.77
TPSA345.95 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.36
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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'}

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Related Compounds

4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
CID 21115874
(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047865
ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide
CID 90704054
5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 56842487
[1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt
CID 156595455
cobalt(2+);bis(2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxo-N-phenylbutanimidate)
CID 155293719
4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid
CID 87187557
(2S)-2-[(4-chloro-2-nitrophenyl)diazenyl]-N-(4-ethoxyphenyl)-3-oxobutanamide
CID 98047869
2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-phenylbutanamide;ethane
CID 123842474
N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 57349604
N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71372963

Frequently Asked Questions

What is the IUPAC name of strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate?
The IUPAC name of 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) is strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate.
What is the SMILES notation for strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate?
The canonical SMILES for strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate is CC(=O)C(/N=N/c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(=O)Nc1ccccc1.CC(=O)C(/N=N/c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-])/C([O-])=N/c1ccccc1.[Sr+2].
What is the InChIKey of strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate?
The InChIKey is IQKRSRCCAZSOHO-VFUQPONKSA-L. The full InChI is InChI=1S/2C16H14N4O7S.Sr/c2*1-10(21)15(16(22)17-11-5-3-2-4-6-11)19-18-13-8-7-12(28(25,26)27)9-14(13)20(23)24;/h2*2-9,15H,1H3,(H,17,22)(H,25,26,27);/q;;+2/p-2/b2*19-18+;.
What are the key properties of strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate?
strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate has a molecular weight of 898.36 g/mol, XLogP of 3.77, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate is sourced from PubChem (CID 170846363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).