disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate

C24H25NNa2O7S2 — CID 159789785

About disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate

disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate (PubChem CID 159789785) 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)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate.

Molecular Properties

• Compound Name: disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
• PubChem CID: 159789785
• Molecular Formula: C24H25NNa2O7S2
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.09
• IUPAC Name: disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
• SMILES: CCOC1(C2NCc3ccccc32)C=CC(C=Cc2ccccc2)C(S(=O)(=O)[O-])(S(=O)(=O)[O-])C1.[Na+].[Na+]
• InChI: InChI=1S/C24H27NO7S2.2Na/c1-2-32-23(22-21-11-7-6-10-19(21)16-25-22)15-14-20(13-12-18-8-4-3-5-9-18)24(17-23,33(26,27)28)34(29,30)31;;/h3-15,20,22,25H,2,16-17H2,1H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2
• InChIKey: MGJBYGSGHHRBIZ-UHFFFAOYSA-L
• XLogP: -3.31
• TPSA: 135.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?

The IUPAC name of disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate (CID 159789785) is disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate.

What is the SMILES notation for disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?

The canonical SMILES for disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate is CCOC1(C2NCc3ccccc32)C=CC(C=Cc2ccccc2)C(S(=O)(=O)[O-])(S(=O)(=O)[O-])C1.[Na+].[Na+].

What is the InChIKey of disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?

The InChIKey is MGJBYGSGHHRBIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H27NO7S2.2Na/c1-2-32-23(22-21-11-7-6-10-19(21)16-25-22)15-14-20(13-12-18-8-4-3-5-9-18)24(17-23,33(26,27)28)34(29,30)31;;/h3-15,20,22,25H,2,16-17H2,1H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2.

What are the key properties of disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?

disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate has a molecular weight of 549.58 g/mol, XLogP of -3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-5-ethoxy-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate is sourced from PubChem (CID 159789785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).