disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

C28H18N6Na2O9S2 — CID 170847401

IUPACdisodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
SMILESO=c1c(/N=N/c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c23)c/c(=N\Nc2ccccc2)c(=O)/c1=N\Nc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C28H20N6O9S2.2Na/c35-24-14-20(45(41,42)43)12-16-11-19(44(38,39)40)13-21(25(16)24)31-33-23-15-22(32-29-17-7-3-1-4-8-17)27(36)26(28(23)37)34-30-18-9-5-2-6-10-18;;/h1-15,29-30,35H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b32-22+,33-31+,34-26+;;
InChIKeyGSCMBINXMGBWCH-WCGHKERKSA-L
MW692.60 g/mol
LogP-4.06
Rot. Bonds8

About disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (PubChem CID 170847401) has the molecular formula C28H18N6Na2O9S2 and a molecular weight of 692.60 g/mol. Its IUPAC name is disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
PubChem CID170847401
Molecular FormulaC28H18N6Na2O9S2
Molecular Weight692.60 g/mol
Exact Mass692.04
IUPAC Namedisodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
SMILESO=c1c(/N=N/c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c23)c/c(=N\Nc2ccccc2)c(=O)/c1=N\Nc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C28H20N6O9S2.2Na/c35-24-14-20(45(41,42)43)12-16-11-19(44(38,39)40)13-21(25(16)24)31-33-23-15-22(32-29-17-7-3-1-4-8-17)27(36)26(28(23)37)34-30-18-9-5-2-6-10-18;;/h1-15,29-30,35H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b32-22+,33-31+,34-26+;;
InChIKeyGSCMBINXMGBWCH-WCGHKERKSA-L
XLogP-4.06
TPSA242.27 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.60
LogP ≤ 5-4.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (CID 170847401) is disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is O=c1c(/N=N/c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c23)c/c(=N\Nc2ccccc2)c(=O)/c1=N\Nc1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The InChIKey is GSCMBINXMGBWCH-WCGHKERKSA-L. The full InChI is InChI=1S/C28H20N6O9S2.2Na/c35-24-14-20(45(41,42)43)12-16-11-19(44(38,39)40)13-21(25(16)24)31-33-23-15-22(32-29-17-7-3-1-4-8-17)27(36)26(28(23)37)34-30-18-9-5-2-6-10-18;;/h1-15,29-30,35H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b32-22+,33-31+,34-26+;;.
What are the key properties of disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate has a molecular weight of 692.60 g/mol, XLogP of -4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 170847401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).