copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate

C18H11CuN6NaO10S+2 — CID 172938624

About copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate

copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate (PubChem CID 172938624) has the molecular formula C18H11CuN6NaO10S+2 and a molecular weight of 589.92 g/mol. Its IUPAC name is copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate.

Molecular Properties

• Compound Name: copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate
• PubChem CID: 172938624
• Molecular Formula: C18H11CuN6NaO10S+2
• Molecular Weight: 589.92 g/mol
• Exact Mass: 588.94
• IUPAC Name: copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate
• SMILES: O=c1cc/c(=N/Nc2ccc(S(=O)(=O)O)cc2)c(=O)/c1=N\Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].[Cu+2].[Na+]
• InChI: InChI=1S/C18H12N6O10S.Cu.Na/c25-15-6-5-12(20-19-9-1-3-11(4-2-9)35(32,33)34)18(27)16(15)22-21-13-7-10(23(28)29)8-14(17(13)26)24(30)31;;/h1-8,19,21,26H,(H,32,33,34);;/q;+2;+1/p-1/b20-12-,22-16-
• InChIKey: VNMQKIZPHDIHGL-XLAAJKAOSA-M
• XLogP: -3.72
• TPSA: 246.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.92
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate?

The IUPAC name of copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate (CID 172938624) is copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate.

What is the SMILES notation for copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate?

The canonical SMILES for copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate is O=c1cc/c(=N/Nc2ccc(S(=O)(=O)O)cc2)c(=O)/c1=N\Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].[Cu+2].[Na+].

What is the InChIKey of copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate?

The InChIKey is VNMQKIZPHDIHGL-XLAAJKAOSA-M. The full InChI is InChI=1S/C18H12N6O10S.Cu.Na/c25-15-6-5-12(20-19-9-1-3-11(4-2-9)35(32,33)34)18(27)16(15)22-21-13-7-10(23(28)29)8-14(17(13)26)24(30)31;;/h1-8,19,21,26H,(H,32,33,34);;/q;+2;+1/p-1/b20-12-,22-16-;;.

What are the key properties of copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate?

copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate has a molecular weight of 589.92 g/mol, XLogP of -3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate is sourced from PubChem (CID 172938624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).