bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron

C36H36CoN9O10 — CID 135990919

About bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron

bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron (PubChem CID 135990919) has the molecular formula C36H36CoN9O10 and a molecular weight of 813.67 g/mol. Its IUPAC name is bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron.

Molecular Properties

• Compound Name: bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron
• PubChem CID: 135990919
• Molecular Formula: C36H36CoN9O10
• Molecular Weight: 813.67 g/mol
• Exact Mass: 813.19
• IUPAC Name: bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron
• SMILES: C/C([O-])=C(/N=N/c1cc([N+](=O)[O-])ccc1[O-])C(=O)Nc1ccccc1.C/C([O-])=C(/N=N/c1cc([N+](=O)[O-])ccc1[O-])C(=O)Nc1ccccc1.CCCCN.[Co+3].[H+]
• InChI: InChI=1S/2C16H14N4O5.C4H11N.Co/c2*1-10(21)15(16(23)17-11-5-3-2-4-6-11)19-18-13-9-12(20(24)25)7-8-14(13)22;1-2-3-4-5;/h2*2-9,21-22H,1H3,(H,17,23);2-5H2,1H3;/q;;;+3/p-3/b2*15-10-,19-18+
• InChIKey: BNKWAROWZBBCPP-CSAKTBQBSA-K
• XLogP: 4.82
• TPSA: 312.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron?

The IUPAC name of bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron (CID 135990919) is bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron.

What is the SMILES notation for bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron?

The canonical SMILES for bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron is C/C([O-])=C(/N=N/c1cc([N+](=O)[O-])ccc1[O-])C(=O)Nc1ccccc1.C/C([O-])=C(/N=N/c1cc([N+](=O)[O-])ccc1[O-])C(=O)Nc1ccccc1.CCCCN.[Co+3].[H+].

What is the InChIKey of bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron?

The InChIKey is BNKWAROWZBBCPP-CSAKTBQBSA-K. The full InChI is InChI=1S/2C16H14N4O5.C4H11N.Co/c2*1-10(21)15(16(23)17-11-5-3-2-4-6-11)19-18-13-9-12(20(24)25)7-8-14(13)22;1-2-3-4-5;/h2*2-9,21-22H,1H3,(H,17,23);2-5H2,1H3;/q;;;+3/p-3/b2*15-10-,19-18+;;.

What are the key properties of bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron?

bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron has a molecular weight of 813.67 g/mol, XLogP of 4.82, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron is sourced from PubChem (CID 135990919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).