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

C12H17IN2O2 — CID 18966529

IUPACtrimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium iodide
SMILESCC1=CC(=O)N(CC#CC[N+](C)(C)C)C1=O.[I-]
InChIInChI=1S/C12H17N2O2.HI/c1-10-9-11(15)13(12(10)16)7-5-6-8-14(2,3)4;/h9H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKeyOPFYOIAFARJXBW-UHFFFAOYSA-M
MW348.18 g/mol
LogP-2.98
Rot. Bonds2

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

trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium iodide (PubChem CID 18966529) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium iodide
PubChem CID18966529
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Nametrimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium iodide
SMILESCC1=CC(=O)N(CC#CC[N+](C)(C)C)C1=O.[I-]
InChIInChI=1S/C12H17N2O2.HI/c1-10-9-11(15)13(12(10)16)7-5-6-8-14(2,3)4;/h9H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKeyOPFYOIAFARJXBW-UHFFFAOYSA-M
XLogP-2.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 5-2.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium iodide?
The IUPAC name of trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium iodide (CID 18966529) is trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium iodide.
What is the SMILES notation for trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium iodide?
The canonical SMILES for trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium iodide is CC1=CC(=O)N(CC#CC[N+](C)(C)C)C1=O.[I-].
What is the InChIKey of trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium iodide?
The InChIKey is OPFYOIAFARJXBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N2O2.HI/c1-10-9-11(15)13(12(10)16)7-5-6-8-14(2,3)4;/h9H,7-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium iodide?
trimethyl-[4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-ynyl]azanium iodide has a molecular weight of 348.18 g/mol, XLogP of -2.98, 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 iodide is sourced from PubChem (CID 18966529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).