8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium

C38H49N4O3+ — CID 20625241

IUPAC8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCCCCCCCN1CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C38H48N4O3/c1-42(2,28-26-41-35(43)33-21-13-14-22-34(33)36(41)44)27-16-6-4-3-5-15-24-40-25-23-32(29-40)38(37(39)45,30-17-9-7-10-18-30)31-19-11-8-12-20-31/h7-14,17-22,32H,3-6,15-16,23-29H2,1-2H3,(H-,39,45)/p+1
InChIKeyPPAUXHBEUFYPED-UHFFFAOYSA-O
MW609.84 g/mol
LogP5.49
Rot. Bonds16

About 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium

8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium (PubChem CID 20625241) has the molecular formula C38H49N4O3+ and a molecular weight of 609.84 g/mol. Its IUPAC name is 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium
PubChem CID20625241
Molecular FormulaC38H49N4O3+
Molecular Weight609.84 g/mol
Exact Mass609.38
IUPAC Name8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCCCCCCCN1CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C38H48N4O3/c1-42(2,28-26-41-35(43)33-21-13-14-22-34(33)36(41)44)27-16-6-4-3-5-15-24-40-25-23-32(29-40)38(37(39)45,30-17-9-7-10-18-30)31-19-11-8-12-20-31/h7-14,17-22,32H,3-6,15-16,23-29H2,1-2H3,(H-,39,45)/p+1
InChIKeyPPAUXHBEUFYPED-UHFFFAOYSA-O
XLogP5.49
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.84
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium?
The IUPAC name of 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium (CID 20625241) is 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium.
What is the SMILES notation for 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium?
The canonical SMILES for 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium is C[N+](C)(CCCCCCCCN1CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium?
The InChIKey is PPAUXHBEUFYPED-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H48N4O3/c1-42(2,28-26-41-35(43)33-21-13-14-22-34(33)36(41)44)27-16-6-4-3-5-15-24-40-25-23-32(29-40)38(37(39)45,30-17-9-7-10-18-30)31-19-11-8-12-20-31/h7-14,17-22,32H,3-6,15-16,23-29H2,1-2H3,(H-,39,45)/p+1.
What are the key properties of 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium?
8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium has a molecular weight of 609.84 g/mol, XLogP of 5.49, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 20625241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).