1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride

C14H25ClN2O — CID 13481237

IUPAC1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride
SMILESCCCCCCCCCC(=O)n1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C14H25N2O.ClH/c1-3-4-5-6-7-8-9-10-14(17)16-12-11-15(2)13-16;/h11-13H,3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyHUAHZHAKFAXGJT-UHFFFAOYSA-M
MW272.82 g/mol
LogP0.10
Rot. Bonds8

About 1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride

1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride (PubChem CID 13481237) has the molecular formula C14H25ClN2O and a molecular weight of 272.82 g/mol. Its IUPAC name is 1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride.

Molecular Properties

Compound Name1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride
PubChem CID13481237
Molecular FormulaC14H25ClN2O
Molecular Weight272.82 g/mol
Exact Mass272.17
IUPAC Name1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride
SMILESCCCCCCCCCC(=O)n1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C14H25N2O.ClH/c1-3-4-5-6-7-8-9-10-14(17)16-12-11-15(2)13-16;/h11-13H,3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyHUAHZHAKFAXGJT-UHFFFAOYSA-M
XLogP0.10
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 50.10
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'}

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Related Compounds

1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate
CID 174755182
1-pyrrol-1-yltetradecan-1-one
CID 91591634
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide
CID 175589463
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride?
The IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride (CID 13481237) is 1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride.
What is the SMILES notation for 1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride?
The canonical SMILES for 1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride is CCCCCCCCCC(=O)n1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride?
The InChIKey is HUAHZHAKFAXGJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25N2O.ClH/c1-3-4-5-6-7-8-9-10-14(17)16-12-11-15(2)13-16;/h11-13H,3-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride?
1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride has a molecular weight of 272.82 g/mol, XLogP of 0.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride is sourced from PubChem (CID 13481237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).