1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride

C10H15ClN2O — CID 3088445

IUPAC1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride
SMILESC#CCCOCn1cc[n+](C)c1C.[Cl-]
InChIInChI=1S/C10H15N2O.ClH/c1-4-5-8-13-9-12-7-6-11(3)10(12)2;/h1,6-7H,5,8-9H2,2-3H3;1H/q+1;/p-1
InChIKeyWRAWITQXAAHSQI-UHFFFAOYSA-M
MW214.70 g/mol
LogP-2.38
Rot. Bonds4

About 1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride

1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride (PubChem CID 3088445) has the molecular formula C10H15ClN2O and a molecular weight of 214.70 g/mol. Its IUPAC name is 1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride
PubChem CID3088445
Molecular FormulaC10H15ClN2O
Molecular Weight214.70 g/mol
Exact Mass214.09
IUPAC Name1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride
SMILESC#CCCOCn1cc[n+](C)c1C.[Cl-]
InChIInChI=1S/C10H15N2O.ClH/c1-4-5-8-13-9-12-7-6-11(3)10(12)2;/h1,6-7H,5,8-9H2,2-3H3;1H/q+1;/p-1
InChIKeyWRAWITQXAAHSQI-UHFFFAOYSA-M
XLogP-2.38
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 5-2.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1H-Imidazolium, 1-((2,2-dimethylpropoxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705445
1H-Imidazolium, 1-(5-hexynyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705459
1H-Imidazolium, 1-(((1-hexyn-3-yl)oxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705461
1H-Imidazolium, 2-((hydroxyimino)methyl)-3-methyl-1-(((4-pentyn-2-yl)oxy)methyl)-, chloride
CID 135705497
1H-Imidazolium, 2-((hydroxyimino)methyl)-3-methyl-1-(((1-pentyn-3-yl)oxy)methyl)-, chloride
CID 135705499
1-Ethynyl-2-(3-methoxyprop-1-ynyl)imidazole
CID 12130697
ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
CID 15065567
ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate
CID 15065569
1H-Imidazolium, 1-((2,3-butadienyloxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705397
1H-Imidazolium, 1-(butoxymethyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705403
1H-Imidazolium, 1-((3-butynyloxy)methyl)-3-(1,1-dimethylethyl)-2-((hydroxyimino)methyl)-, chloride
CID 135705405
WR 254416
CID 135705407

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride?
The IUPAC name of 1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride (CID 3088445) is 1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride.
What is the SMILES notation for 1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride?
The canonical SMILES for 1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride is C#CCCOCn1cc[n+](C)c1C.[Cl-].
What is the InChIKey of 1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride?
The InChIKey is WRAWITQXAAHSQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N2O.ClH/c1-4-5-8-13-9-12-7-6-11(3)10(12)2;/h1,6-7H,5,8-9H2,2-3H3;1H/q+1;/p-1.
What are the key properties of 1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride?
1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride has a molecular weight of 214.70 g/mol, XLogP of -2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-ynoxymethyl)-2,3-dimethylimidazol-3-ium chloride is sourced from PubChem (CID 3088445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).