disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate

C24H21NNa2O7S2 — CID 173044520

About disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate

disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate (PubChem CID 173044520) has the molecular formula C24H21NNa2O7S2 and a molecular weight of 545.55 g/mol. Its IUPAC name is disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate.

Molecular Properties

• Compound Name: disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate
• PubChem CID: 173044520
• Molecular Formula: C24H21NNa2O7S2
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.06
• IUPAC Name: disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate
• SMILES: COCc1cccc2c1C(c1ccc(C=Cc3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])cc1)NC2.[Na+].[Na+]
• InChI: InChI=1S/C24H23NO7S2.2Na/c1-32-15-20-4-2-3-19-14-25-24(23(19)20)18-9-6-16(7-10-18)5-8-17-11-12-21(33(26,27)28)13-22(17)34(29,30)31;;/h2-13,24-25H,14-15H2,1H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2
• InChIKey: SOWRKHIOYSTHGC-UHFFFAOYSA-L
• XLogP: -2.99
• 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	545.55
LogP ≤ 5	-2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate?

The IUPAC name of disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate (CID 173044520) is disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate.

What is the SMILES notation for disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate?

The canonical SMILES for disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate is COCc1cccc2c1C(c1ccc(C=Cc3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])cc1)NC2.[Na+].[Na+].

What is the InChIKey of disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate?

The InChIKey is SOWRKHIOYSTHGC-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H23NO7S2.2Na/c1-32-15-20-4-2-3-19-14-25-24(23(19)20)18-9-6-16(7-10-18)5-8-17-11-12-21(33(26,27)28)13-22(17)34(29,30)31;;/h2-13,24-25H,14-15H2,1H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2.

What are the key properties of disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate?

disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate has a molecular weight of 545.55 g/mol, XLogP of -2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[2-[4-[7-(methoxymethyl)-2,3-dihydro-1H-isoindol-1-yl]phenyl]ethenyl]benzene-1,3-disulfonate is sourced from PubChem (CID 173044520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).