disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride

C24H25NNa2O7S2 — CID 173044476

IUPACdisodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride
SMILESCCOc1ccc(C=Cc2ccc(C3NCc4ccccc43)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C24H23NO7S2.2Na.2H/c1-2-32-20-12-11-17(23(14-20)34(29,30)31)8-7-16-9-10-18(13-22(16)33(26,27)28)24-21-6-4-3-5-19(21)15-25-24;;;;/h3-14,24-25H,2,15H2,1H3,(H,26,27,28)(H,29,30,31);;;;/q;2*+1;2*-1
InChIKeyPUYORPLKZQQAFF-UHFFFAOYSA-N
MW549.58 g/mol
LogP-1.83
Rot. Bonds7

About disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride

disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride (PubChem CID 173044476) has the molecular formula C24H25NNa2O7S2 and a molecular weight of 549.58 g/mol. Its IUPAC name is disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride.

Molecular Properties

Compound Namedisodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride
PubChem CID173044476
Molecular FormulaC24H25NNa2O7S2
Molecular Weight549.58 g/mol
Exact Mass549.09
IUPAC Namedisodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride
SMILESCCOc1ccc(C=Cc2ccc(C3NCc4ccccc43)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C24H23NO7S2.2Na.2H/c1-2-32-20-12-11-17(23(14-20)34(29,30)31)8-7-16-9-10-18(13-22(16)33(26,27)28)24-21-6-4-3-5-19(21)15-25-24;;;;/h3-14,24-25H,2,15H2,1H3,(H,26,27,28)(H,29,30,31);;;;/q;2*+1;2*-1
InChIKeyPUYORPLKZQQAFF-UHFFFAOYSA-N
XLogP-1.83
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', '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;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride?
The IUPAC name of disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride (CID 173044476) is disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride.
What is the SMILES notation for disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride?
The canonical SMILES for disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride is CCOc1ccc(C=Cc2ccc(C3NCc4ccccc43)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride?
The InChIKey is PUYORPLKZQQAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO7S2.2Na.2H/c1-2-32-20-12-11-17(23(14-20)34(29,30)31)8-7-16-9-10-18(13-22(16)33(26,27)28)24-21-6-4-3-5-19(21)15-25-24;;;;/h3-14,24-25H,2,15H2,1H3,(H,26,27,28)(H,29,30,31);;;;/q;2*+1;2*-1.
What are the key properties of disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride?
disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride has a molecular weight of 549.58 g/mol, XLogP of -1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfophenyl)ethenyl]benzenesulfonic acid;hydride is sourced from PubChem (CID 173044476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).