sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate)

C36H32CrN8NaO12S2 — CID 165360752

About sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate)

sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate) (PubChem CID 165360752) has the molecular formula C36H32CrN8NaO12S2 and a molecular weight of 907.82 g/mol. Its IUPAC name is sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate).

Molecular Properties

• Compound Name: sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate)
• PubChem CID: 165360752
• Molecular Formula: C36H32CrN8NaO12S2
• Molecular Weight: 907.82 g/mol
• Exact Mass: 907.09
• IUPAC Name: sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate)
• SMILES: CC(=O)C(/N=N/c1cc(S(N)(=O)=O)ccc1C(=O)[O-])=C(/[O-])Nc1ccccc1C.CC(=O)C(/N=N\c1cc(S(N)(=O)=O)ccc1C(=O)[O-])=C(/[O-])Nc1ccccc1C.[Cr+3].[Na+]
• InChI: InChI=1S/2C18H18N4O6S.Cr.Na/c2*1-10-5-3-4-6-14(10)20-17(24)16(11(2)23)22-21-15-9-12(29(19,27)28)7-8-13(15)18(25)26;;/h2*3-9,20,24H,1-2H3,(H,25,26)(H2,19,27,28);;/q;;+3;+1/p-4/b17-16-,22-21+;17-16-,22-21-
• InChIKey: AQDLTCNWFZXHIK-AXODOHLRSA-J
• XLogP: -2.36
• TPSA: 354.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.82
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate)?

The IUPAC name of sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate) (CID 165360752) is sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate).

What is the SMILES notation for sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate)?

The canonical SMILES for sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate) is CC(=O)C(/N=N/c1cc(S(N)(=O)=O)ccc1C(=O)[O-])=C(/[O-])Nc1ccccc1C.CC(=O)C(/N=N\c1cc(S(N)(=O)=O)ccc1C(=O)[O-])=C(/[O-])Nc1ccccc1C.[Cr+3].[Na+].

What is the InChIKey of sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate)?

The InChIKey is AQDLTCNWFZXHIK-AXODOHLRSA-J. The full InChI is InChI=1S/2C18H18N4O6S.Cr.Na/c2*1-10-5-3-4-6-14(10)20-17(24)16(11(2)23)22-21-15-9-12(29(19,27)28)7-8-13(15)18(25)26;;/h2*3-9,20,24H,1-2H3,(H,25,26)(H2,19,27,28);;/q;;+3;+1/p-4/b17-16-,22-21+;17-16-,22-21-;;.

What are the key properties of sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate)?

sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate) has a molecular weight of 907.82 g/mol, XLogP of -2.36, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;chromium(3+);bis(2-[[(Z)-1-(2-methylanilino)-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylbenzoate) is sourced from PubChem (CID 165360752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).