disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate

C24H14N2Na2O7S2 — CID 44602789

IUPACdisodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate
SMILESN#CC(C#N)=C1C=C(/C=C/c2ccccc2S(=O)(=O)[O-])OC(/C=C/c2ccccc2S(=O)(=O)[O-])=C1.[Na+].[Na+]
InChIInChI=1S/C24H16N2O7S2.2Na/c25-15-20(16-26)19-13-21(11-9-17-5-1-3-7-23(17)34(27,28)29)33-22(14-19)12-10-18-6-2-4-8-24(18)35(30,31)32;;/h1-14H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b11-9+,12-10+;;
InChIKeyFGVSPTBPDJMEHQ-JDDKLYJPSA-L
MW552.50 g/mol
LogP-2.63
Rot. Bonds6

About disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate

disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate (PubChem CID 44602789) has the molecular formula C24H14N2Na2O7S2 and a molecular weight of 552.50 g/mol. Its IUPAC name is disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate
PubChem CID44602789
Molecular FormulaC24H14N2Na2O7S2
Molecular Weight552.50 g/mol
Exact Mass552.00
IUPAC Namedisodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate
SMILESN#CC(C#N)=C1C=C(/C=C/c2ccccc2S(=O)(=O)[O-])OC(/C=C/c2ccccc2S(=O)(=O)[O-])=C1.[Na+].[Na+]
InChIInChI=1S/C24H16N2O7S2.2Na/c25-15-20(16-26)19-13-21(11-9-17-5-1-3-7-23(17)34(27,28)29)33-22(14-19)12-10-18-6-2-4-8-24(18)35(30,31)32;;/h1-14H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b11-9+,12-10+;;
InChIKeyFGVSPTBPDJMEHQ-JDDKLYJPSA-L
XLogP-2.63
TPSA171.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 5-2.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid
CID 101488664
sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate
CID 139628613
2-[2-[(E)-2-[2-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 87348175
2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 168873350
2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961177
2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile
CID 101087476
2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 86637633
2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 102468803
tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate)
CID 173446389
2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961079
2-[(E)-2-(2-sulfamoylphenyl)ethenyl]benzenesulfonamide
CID 6186872
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate (CID 44602789) is disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate is N#CC(C#N)=C1C=C(/C=C/c2ccccc2S(=O)(=O)[O-])OC(/C=C/c2ccccc2S(=O)(=O)[O-])=C1.[Na+].[Na+].
What is the InChIKey of disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate?
The InChIKey is FGVSPTBPDJMEHQ-JDDKLYJPSA-L. The full InChI is InChI=1S/C24H16N2O7S2.2Na/c25-15-20(16-26)19-13-21(11-9-17-5-1-3-7-23(17)34(27,28)29)33-22(14-19)12-10-18-6-2-4-8-24(18)35(30,31)32;;/h1-14H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b11-9+,12-10+;;.
What are the key properties of disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate?
disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate has a molecular weight of 552.50 g/mol, XLogP of -2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate is sourced from PubChem (CID 44602789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).