2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid

C38H36N4O6 — CID 101435283

IUPAC2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C38H36N4O6/c1-5-39(6-2)23-14-17-30-32(20-23)48-33-21-24(40(7-3)8-4)15-18-31(33)38(30)29-12-10-9-11-27(29)37(47)42(38)25-13-16-26-28(19-25)36(46)41(35(26)45)22-34(43)44/h9-21H,5-8,22H2,1-4H3,(H,43,44)
InChIKeyKREVZEGTFRYXMM-UHFFFAOYSA-N
MW644.73 g/mol
LogP6.12
Rot. Bonds9

About 2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid

2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid (PubChem CID 101435283) has the molecular formula C38H36N4O6 and a molecular weight of 644.73 g/mol. Its IUPAC name is 2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid
PubChem CID101435283
Molecular FormulaC38H36N4O6
Molecular Weight644.73 g/mol
Exact Mass644.26
IUPAC Name2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C38H36N4O6/c1-5-39(6-2)23-14-17-30-32(20-23)48-33-21-24(40(7-3)8-4)15-18-31(33)38(30)29-12-10-9-11-27(29)37(47)42(38)25-13-16-26-28(19-25)36(46)41(35(26)45)22-34(43)44/h9-21H,5-8,22H2,1-4H3,(H,43,44)
InChIKeyKREVZEGTFRYXMM-UHFFFAOYSA-N
XLogP6.12
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid (CID 101435283) is 2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O.
What is the InChIKey of 2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid?
The InChIKey is KREVZEGTFRYXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O6/c1-5-39(6-2)23-14-17-30-32(20-23)48-33-21-24(40(7-3)8-4)15-18-31(33)38(30)29-12-10-9-11-27(29)37(47)42(38)25-13-16-26-28(19-25)36(46)41(35(26)45)22-34(43)44/h9-21H,5-8,22H2,1-4H3,(H,43,44).
What are the key properties of 2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid?
2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid has a molecular weight of 644.73 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 101435283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).