4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide

C10H19IN2O — CID 19719

IUPAC4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide
SMILESCC(=O)N(C)CC#CC[N+](C)(C)C.[I-]
InChIInChI=1S/C10H19N2O.HI/c1-10(13)11(2)8-6-7-9-12(3,4)5;/h8-9H2,1-5H3;1H/q+1;/p-1
InChIKeyPPLIWHAJWHLNIS-UHFFFAOYSA-M
MW310.18 g/mol
LogP-2.82
Rot. Bonds2

About 4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide

4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide (PubChem CID 19719) has the molecular formula C10H19IN2O and a molecular weight of 310.18 g/mol. Its IUPAC name is 4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide.

Molecular Properties

Compound Name4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide
PubChem CID19719
Molecular FormulaC10H19IN2O
Molecular Weight310.18 g/mol
Exact Mass310.05
IUPAC Name4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide
SMILESCC(=O)N(C)CC#CC[N+](C)(C)C.[I-]
InChIInChI=1S/C10H19N2O.HI/c1-10(13)11(2)8-6-7-9-12(3,4)5;/h8-9H2,1-5H3;1H/q+1;/p-1
InChIKeyPPLIWHAJWHLNIS-UHFFFAOYSA-M
XLogP-2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 5-2.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-Dipropylacetamide
CID 70690
Acetamide, N-methyl-N-[2-propynyl]-
CID 29033
N-(4-Dimethylamino-but-2-ynyl)-N-methyl-acetamide
CID 19718
N-acetyl-N-[4-(diethylamino)but-2-ynyl]acetamide
CID 14025463
4-(Diacetylamino)but-2-ynyl-trimethylazanium
CID 14025471
Acetamide, N-(4-(dimethylamino)-1-methyl-2-butynyl)-N-methyl-, (+-)-
CID 54932
N-acetyl-N-[4-(dimethylamino)but-2-ynyl]acetamide
CID 14025464
N,N-Di(prop-2-yn-1-yl)acetamide
CID 299625
2-Heptynamide, N,N-diethyl-
CID 572842
N,N-diethylbut-2-ynamide
CID 13331595
N-butyl-N-methylbut-2-ynamide
CID 13331593
2-Propynamide, N,N-diethyl-
CID 10877115

Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide?
The IUPAC name of 4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide (CID 19719) is 4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide.
What is the SMILES notation for 4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide?
The canonical SMILES for 4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide is CC(=O)N(C)CC#CC[N+](C)(C)C.[I-].
What is the InChIKey of 4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide?
The InChIKey is PPLIWHAJWHLNIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N2O.HI/c1-10(13)11(2)8-6-7-9-12(3,4)5;/h8-9H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide?
4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide has a molecular weight of 310.18 g/mol, XLogP of -2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(methyl)amino]but-2-ynyl-trimethylazanium iodide is sourced from PubChem (CID 19719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).