sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate

C19H15N6NaO8S — CID 102269059

About sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate

sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate (PubChem CID 102269059) has the molecular formula C19H15N6NaO8S and a molecular weight of 510.42 g/mol. Its IUPAC name is sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate.

Molecular Properties

• Compound Name: sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate
• PubChem CID: 102269059
• Molecular Formula: C19H15N6NaO8S
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.06
• IUPAC Name: sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate
• SMILES: COc1ccc(S(=O)(=O)[O-])cc1NN=c1ccc(=O)c(=NNc2ccc([N+](=O)[O-])c(N)c2)c1=O.[Na+]
• InChI: InChI=1S/C19H16N6O8S.Na/c1-33-17-7-3-11(34(30,31)32)9-14(17)23-22-13-4-6-16(26)18(19(13)27)24-21-10-2-5-15(25(28)29)12(20)8-10;/h2-9,21,23H,20H2,1H3,(H,30,31,32);/q;+1/p-1
• InChIKey: IQYSBTHONMXLRV-UHFFFAOYSA-M
• XLogP: -3.45
• TPSA: 218.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	-3.45
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': 'aniline', '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 sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate?

The IUPAC name of sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate (CID 102269059) is sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate.

What is the SMILES notation for sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate?

The canonical SMILES for sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)[O-])cc1NN=c1ccc(=O)c(=NNc2ccc([N+](=O)[O-])c(N)c2)c1=O.[Na+].

What is the InChIKey of sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate?

The InChIKey is IQYSBTHONMXLRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16N6O8S.Na/c1-33-17-7-3-11(34(30,31)32)9-14(17)23-22-13-4-6-16(26)18(19(13)27)24-21-10-2-5-15(25(28)29)12(20)8-10;/h2-9,21,23H,20H2,1H3,(H,30,31,32);/q;+1/p-1.

What are the key properties of sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate?

sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate has a molecular weight of 510.42 g/mol, XLogP of -3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate is sourced from PubChem (CID 102269059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).