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

C19H15N6NaO8S — CID 102269059

IUPACsodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)[O-])cc1NN=c1ccc(=O)c(=NNc2ccc([N+](=O)[O-])c(N)c2)c1=O.[Na+]
InChIInChI=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
InChIKeyIQYSBTHONMXLRV-UHFFFAOYSA-M
MW510.42 g/mol
LogP-3.45
Rot. Bonds7

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 Namesodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate
PubChem CID102269059
Molecular FormulaC19H15N6NaO8S
Molecular Weight510.42 g/mol
Exact Mass510.06
IUPAC Namesodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)[O-])cc1NN=c1ccc(=O)c(=NNc2ccc([N+](=O)[O-])c(N)c2)c1=O.[Na+]
InChIInChI=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
InChIKeyIQYSBTHONMXLRV-UHFFFAOYSA-M
XLogP-3.45
TPSA218.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.42
LogP ≤ 5-3.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).