1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione

C18H24N4O4+2 — CID 69493446

IUPAC1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione
SMILESCC(N1C(=O)C=CC1=O)[N+]12CC[N+](C(C)N3C(=O)C=CC3=O)(CC1)CC2
InChIInChI=1S/C18H24N4O4/c1-13(19-15(23)3-4-16(19)24)21-7-10-22(11-8-21,12-9-21)14(2)20-17(25)5-6-18(20)26/h3-6,13-14H,7-12H2,1-2H3/q+2
InChIKeyLFEBFMIIUXNJQJ-UHFFFAOYSA-N
MW360.41 g/mol
LogP-0.81
Rot. Bonds4

About 1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione

1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione (PubChem CID 69493446) has the molecular formula C18H24N4O4+2 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione
PubChem CID69493446
Molecular FormulaC18H24N4O4+2
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione
SMILESCC(N1C(=O)C=CC1=O)[N+]12CC[N+](C(C)N3C(=O)C=CC3=O)(CC1)CC2
InChIInChI=1S/C18H24N4O4/c1-13(19-15(23)3-4-16(19)24)21-7-10-22(11-8-21,12-9-21)14(2)20-17(25)5-6-18(20)26/h3-6,13-14H,7-12H2,1-2H3/q+2
InChIKeyLFEBFMIIUXNJQJ-UHFFFAOYSA-N
XLogP-0.81
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione (CID 69493446) is 1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione is CC(N1C(=O)C=CC1=O)[N+]12CC[N+](C(C)N3C(=O)C=CC3=O)(CC1)CC2.
What is the InChIKey of 1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione?
The InChIKey is LFEBFMIIUXNJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-13(19-15(23)3-4-16(19)24)21-7-10-22(11-8-21,12-9-21)14(2)20-17(25)5-6-18(20)26/h3-6,13-14H,7-12H2,1-2H3/q+2.
What are the key properties of 1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione?
1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione has a molecular weight of 360.41 g/mol, XLogP of -0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[1-(2,5-dioxopyrrol-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 69493446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).