trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium

C12H17N2O2+ — CID 18966530

IUPACtrimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium
SMILESCC1=CC(=O)N(CC#CC[N+](C)(C)C)C1=O
InChIInChI=1S/C12H17N2O2/c1-10-9-11(15)13(12(10)16)7-5-6-8-14(2,3)4/h9H,7-8H2,1-4H3/q+1
InChIKeyJZTDHAJWFDWRPB-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.01
Rot. Bonds2

About trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium

trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium (PubChem CID 18966530) has the molecular formula C12H17N2O2+ and a molecular weight of 221.28 g/mol. Its IUPAC name is trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium
PubChem CID18966530
Molecular FormulaC12H17N2O2+
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Nametrimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium
SMILESCC1=CC(=O)N(CC#CC[N+](C)(C)C)C1=O
InChIInChI=1S/C12H17N2O2/c1-10-9-11(15)13(12(10)16)7-5-6-8-14(2,3)4/h9H,7-8H2,1-4H3/q+1
InChIKeyJZTDHAJWFDWRPB-UHFFFAOYSA-N
XLogP0.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium?
The IUPAC name of trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium (CID 18966530) is trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium.
What is the SMILES notation for trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium?
The canonical SMILES for trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium is CC1=CC(=O)N(CC#CC[N+](C)(C)C)C1=O.
What is the InChIKey of trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium?
The InChIKey is JZTDHAJWFDWRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O2/c1-10-9-11(15)13(12(10)16)7-5-6-8-14(2,3)4/h9H,7-8H2,1-4H3/q+1.
What are the key properties of trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium?
trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium has a molecular weight of 221.28 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium is sourced from PubChem (CID 18966530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).