disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate

C24H21NNa2O7S2 — CID 87260210

IUPACdisodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate
SMILESCCOc1ccc(C(=Cc2ccccc2S(=O)(=O)[O-])c2cccc3c2CNC3)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C24H23NO7S2.2Na/c1-2-32-18-10-11-20(24(13-18)34(29,30)31)21(19-8-5-7-17-14-25-15-22(17)19)12-16-6-3-4-9-23(16)33(26,27)28;;/h3-13,25H,2,14-15H2,1H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2
InChIKeyIRURNASMAVOSIP-UHFFFAOYSA-L
MW545.55 g/mol
LogP-2.91
Rot. Bonds7

About disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate

disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate (PubChem CID 87260210) has the molecular formula C24H21NNa2O7S2 and a molecular weight of 545.55 g/mol. Its IUPAC name is disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate.

Molecular Properties

Compound Namedisodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate
PubChem CID87260210
Molecular FormulaC24H21NNa2O7S2
Molecular Weight545.55 g/mol
Exact Mass545.06
IUPAC Namedisodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate
SMILESCCOc1ccc(C(=Cc2ccccc2S(=O)(=O)[O-])c2cccc3c2CNC3)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C24H23NO7S2.2Na/c1-2-32-18-10-11-20(24(13-18)34(29,30)31)21(19-8-5-7-17-14-25-15-22(17)19)12-16-6-3-4-9-23(16)33(26,27)28;;/h3-13,25H,2,14-15H2,1H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2
InChIKeyIRURNASMAVOSIP-UHFFFAOYSA-L
XLogP-2.91
TPSA135.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 5-2.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate?
The IUPAC name of disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate (CID 87260210) is disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate.
What is the SMILES notation for disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate?
The canonical SMILES for disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate is CCOc1ccc(C(=Cc2ccccc2S(=O)(=O)[O-])c2cccc3c2CNC3)c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate?
The InChIKey is IRURNASMAVOSIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H23NO7S2.2Na/c1-2-32-18-10-11-20(24(13-18)34(29,30)31)21(19-8-5-7-17-14-25-15-22(17)19)12-16-6-3-4-9-23(16)33(26,27)28;;/h3-13,25H,2,14-15H2,1H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2.
What are the key properties of disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate?
disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate has a molecular weight of 545.55 g/mol, XLogP of -2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-ethoxybenzenesulfonate is sourced from PubChem (CID 87260210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).