[2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium

C9H16N3O2+ — CID 123700995

IUPAC[2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium
SMILESC[N+](C)(C)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H16N3O2/c1-12(2,3)10-6-7-11-8(13)4-5-9(11)14/h4-5,10H,6-7H2,1-3H3/q+1
InChIKeyJRACWDMHKAMSFC-UHFFFAOYSA-N
MW198.25 g/mol
LogP-0.88
Rot. Bonds4

About [2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium

[2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium (PubChem CID 123700995) has the molecular formula C9H16N3O2+ and a molecular weight of 198.25 g/mol. Its IUPAC name is [2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium.

Molecular Properties

Compound Name[2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium
PubChem CID123700995
Molecular FormulaC9H16N3O2+
Molecular Weight198.25 g/mol
Exact Mass198.12
IUPAC Name[2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium
SMILESC[N+](C)(C)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H16N3O2/c1-12(2,3)10-6-7-11-8(13)4-5-9(11)14/h4-5,10H,6-7H2,1-3H3/q+1
InChIKeyJRACWDMHKAMSFC-UHFFFAOYSA-N
XLogP-0.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-Aminoethyl)maleimide
CID 2778791
Bis(aminoethylamino) ethyl maleamide
CID 129826976
2-(2,5-Dioxopyrrol-1-yl)ethylazanium
CID 5195065
1-(2-Aminoethyl)-1,2-dihydropyridazine-3,6-dione
CID 16782851
1-(Ethylamino)pyrrole-2,5-dione
CID 18671275
N-ethylethanamine;1-ethylpyrrole-2,5-dione
CID 19877873
1-(2-(Methylamino)ethyl)-1H-pyrrole-2,5-dione
CID 20612839
1-[2-[3-(Methylamino)propylamino]ethyl]pyrrole-2,5-dione
CID 20666018
1-(Butylamino)pyrrole-2,5-dione
CID 23354887
2-[2-(2,5-Dioxopyrrol-1-yl)ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide
CID 23557818
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]acetamide
CID 43402672
1-[2-[2-(Methylamino)ethylamino]ethyl]pyrrole-2,5-dione
CID 53864224

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium?
The IUPAC name of [2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium (CID 123700995) is [2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium.
What is the SMILES notation for [2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium?
The canonical SMILES for [2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium is C[N+](C)(C)NCCN1C(=O)C=CC1=O.
What is the InChIKey of [2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium?
The InChIKey is JRACWDMHKAMSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N3O2/c1-12(2,3)10-6-7-11-8(13)4-5-9(11)14/h4-5,10H,6-7H2,1-3H3/q+1.
What are the key properties of [2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium?
[2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium has a molecular weight of 198.25 g/mol, XLogP of -0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dioxopyrrol-1-yl)ethylamino]-trimethylazanium is sourced from PubChem (CID 123700995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).