1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione

C20H22N2O6+2 — CID 22107280

IUPAC1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione
SMILESCC(=O)[N+]1(Cc2cccc(C[N+]3(C(C)=O)C(=O)CCC3=O)c2)C(=O)CCC1=O
InChIInChI=1S/C20H22N2O6/c1-13(23)21(17(25)6-7-18(21)26)11-15-4-3-5-16(10-15)12-22(14(2)24)19(27)8-9-20(22)28/h3-5,10H,6-9,11-12H2,1-2H3/q+2
InChIKeyJLNNWDMPPNMRGB-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.11
Rot. Bonds4

About 1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione

1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione (PubChem CID 22107280) has the molecular formula C20H22N2O6+2 and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione.

Molecular Properties

Compound Name1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione
PubChem CID22107280
Molecular FormulaC20H22N2O6+2
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione
SMILESCC(=O)[N+]1(Cc2cccc(C[N+]3(C(C)=O)C(=O)CCC3=O)c2)C(=O)CCC1=O
InChIInChI=1S/C20H22N2O6/c1-13(23)21(17(25)6-7-18(21)26)11-15-4-3-5-16(10-15)12-22(14(2)24)19(27)8-9-20(22)28/h3-5,10H,6-9,11-12H2,1-2H3/q+2
InChIKeyJLNNWDMPPNMRGB-UHFFFAOYSA-N
XLogP1.11
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione?
The IUPAC name of 1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione (CID 22107280) is 1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione.
What is the SMILES notation for 1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione?
The canonical SMILES for 1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione is CC(=O)[N+]1(Cc2cccc(C[N+]3(C(C)=O)C(=O)CCC3=O)c2)C(=O)CCC1=O.
What is the InChIKey of 1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione?
The InChIKey is JLNNWDMPPNMRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-13(23)21(17(25)6-7-18(21)26)11-15-4-3-5-16(10-15)12-22(14(2)24)19(27)8-9-20(22)28/h3-5,10H,6-9,11-12H2,1-2H3/q+2.
What are the key properties of 1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione?
1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione has a molecular weight of 386.40 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione is sourced from PubChem (CID 22107280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).