sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate

C36H52CoN8NaO10S2 — CID 135850416

IUPACsodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate
SMILESCCCCC(CC)CNC(=O)C(/N=N/c1cc(S(N)(=O)=O)ccc1[O-])=C(/C)[O-].CCCCC(CC)CNC(=O)C(/N=N/c1cc(S(N)(=O)=O)ccc1[O-])=C(\C)[O-].[Co+3].[Na+]
InChIInChI=1S/2C18H28N4O5S.Co.Na/c2*1-4-6-7-13(5-2)11-20-18(25)17(12(3)23)22-21-15-10-14(28(19,26)27)8-9-16(15)24;;/h2*8-10,13,23-24H,4-7,11H2,1-3H3,(H,20,25)(H2,19,26,27);;/q;;+3;+1/p-4/b17-12+,22-21+;17-12-,22-21+;;
InChIKeyADUIEWJNWPIHHD-OLFZUUCBSA-J
MW902.91 g/mol
LogP-0.17
Rot. Bonds20

About sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate

sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate (PubChem CID 135850416) has the molecular formula C36H52CoN8NaO10S2 and a molecular weight of 902.91 g/mol. Its IUPAC name is sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate.

Molecular Properties

Compound Namesodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate
PubChem CID135850416
Molecular FormulaC36H52CoN8NaO10S2
Molecular Weight902.91 g/mol
Exact Mass902.25
IUPAC Namesodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate
SMILESCCCCC(CC)CNC(=O)C(/N=N/c1cc(S(N)(=O)=O)ccc1[O-])=C(/C)[O-].CCCCC(CC)CNC(=O)C(/N=N/c1cc(S(N)(=O)=O)ccc1[O-])=C(\C)[O-].[Co+3].[Na+]
InChIInChI=1S/2C18H28N4O5S.Co.Na/c2*1-4-6-7-13(5-2)11-20-18(25)17(12(3)23)22-21-15-10-14(28(19,26)27)8-9-16(15)24;;/h2*8-10,13,23-24H,4-7,11H2,1-3H3,(H,20,25)(H2,19,26,27);;/q;;+3;+1/p-4/b17-12+,22-21+;17-12-,22-21+;;
InChIKeyADUIEWJNWPIHHD-OLFZUUCBSA-J
XLogP-0.17
TPSA320.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.91
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate?
The IUPAC name of sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate (CID 135850416) is sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate.
What is the SMILES notation for sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate?
The canonical SMILES for sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate is CCCCC(CC)CNC(=O)C(/N=N/c1cc(S(N)(=O)=O)ccc1[O-])=C(/C)[O-].CCCCC(CC)CNC(=O)C(/N=N/c1cc(S(N)(=O)=O)ccc1[O-])=C(\C)[O-].[Co+3].[Na+].
What is the InChIKey of sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate?
The InChIKey is ADUIEWJNWPIHHD-OLFZUUCBSA-J. The full InChI is InChI=1S/2C18H28N4O5S.Co.Na/c2*1-4-6-7-13(5-2)11-20-18(25)17(12(3)23)22-21-15-10-14(28(19,26)27)8-9-16(15)24;;/h2*8-10,13,23-24H,4-7,11H2,1-3H3,(H,20,25)(H2,19,26,27);;/q;;+3;+1/p-4/b17-12+,22-21+;17-12-,22-21+;;.
What are the key properties of sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate?
sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate has a molecular weight of 902.91 g/mol, XLogP of -0.17, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate is sourced from PubChem (CID 135850416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).