5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione

C41H46N4O9 — CID 118492473

IUPAC5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(OCC(CN)(COc3ccc4c(c3)C(=O)N(CCCC)C4=O)COc3ccc4c(c3)C(=O)N(CCCC)C4=O)cc2C1=O
InChIInChI=1S/C41H46N4O9/c1-4-7-16-43-35(46)29-13-10-26(19-32(29)38(43)49)52-23-41(22-42,24-53-27-11-14-30-33(20-27)39(50)44(36(30)47)17-8-5-2)25-54-28-12-15-31-34(21-28)40(51)45(37(31)48)18-9-6-3/h10-15,19-21H,4-9,16-18,22-25,42H2,1-3H3
InChIKeyFCXRQIOIHIHQTI-UHFFFAOYSA-N
MW738.84 g/mol
LogP5.36
Rot. Bonds19

About 5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione

5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione (PubChem CID 118492473) has the molecular formula C41H46N4O9 and a molecular weight of 738.84 g/mol. Its IUPAC name is 5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione
PubChem CID118492473
Molecular FormulaC41H46N4O9
Molecular Weight738.84 g/mol
Exact Mass738.33
IUPAC Name5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(OCC(CN)(COc3ccc4c(c3)C(=O)N(CCCC)C4=O)COc3ccc4c(c3)C(=O)N(CCCC)C4=O)cc2C1=O
InChIInChI=1S/C41H46N4O9/c1-4-7-16-43-35(46)29-13-10-26(19-32(29)38(43)49)52-23-41(22-42,24-53-27-11-14-30-33(20-27)39(50)44(36(30)47)17-8-5-2)25-54-28-12-15-31-34(21-28)40(51)45(37(31)48)18-9-6-3/h10-15,19-21H,4-9,16-18,22-25,42H2,1-3H3
InChIKeyFCXRQIOIHIHQTI-UHFFFAOYSA-N
XLogP5.36
TPSA165.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.84
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione?
The IUPAC name of 5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione (CID 118492473) is 5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione?
The canonical SMILES for 5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione is CCCCN1C(=O)c2ccc(OCC(CN)(COc3ccc4c(c3)C(=O)N(CCCC)C4=O)COc3ccc4c(c3)C(=O)N(CCCC)C4=O)cc2C1=O.
What is the InChIKey of 5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione?
The InChIKey is FCXRQIOIHIHQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4O9/c1-4-7-16-43-35(46)29-13-10-26(19-32(29)38(43)49)52-23-41(22-42,24-53-27-11-14-30-33(20-27)39(50)44(36(30)47)17-8-5-2)25-54-28-12-15-31-34(21-28)40(51)45(37(31)48)18-9-6-3/h10-15,19-21H,4-9,16-18,22-25,42H2,1-3H3.
What are the key properties of 5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione?
5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione has a molecular weight of 738.84 g/mol, XLogP of 5.36, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[(2-butyl-1,3-dioxoisoindol-5-yl)oxymethyl]propoxy]-2-butylisoindole-1,3-dione is sourced from PubChem (CID 118492473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).