3-undecyl-1H-imidazol-3-ium

C14H27N2+ — CID 69396571

IUPAC3-undecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCC[n+]1cc[nH]c1
InChIInChI=1S/C14H26N2/c1-2-3-4-5-6-7-8-9-10-12-16-13-11-15-14-16/h11,13-14H,2-10,12H2,1H3/p+1
InChIKeyPKCPMTJMGADWTA-UHFFFAOYSA-O
MW223.38 g/mol
LogP3.83
Rot. Bonds10

About 3-undecyl-1H-imidazol-3-ium

3-undecyl-1H-imidazol-3-ium (PubChem CID 69396571) has the molecular formula C14H27N2+ and a molecular weight of 223.38 g/mol. Its IUPAC name is 3-undecyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-undecyl-1H-imidazol-3-ium
PubChem CID69396571
Molecular FormulaC14H27N2+
Molecular Weight223.38 g/mol
Exact Mass223.22
IUPAC Name3-undecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCC[n+]1cc[nH]c1
InChIInChI=1S/C14H26N2/c1-2-3-4-5-6-7-8-9-10-12-16-13-11-15-14-16/h11,13-14H,2-10,12H2,1H3/p+1
InChIKeyPKCPMTJMGADWTA-UHFFFAOYSA-O
XLogP3.83
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
3-decyl-1H-imidazol-3-ium tetrafluoroborate
CID 154630009
3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
CID 11454501
3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
CID 134716361
3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 154703522
1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium
CID 161139240
3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide
CID 141318726
5-(1H-imidazol-3-ium-3-yl)pentan-1-ol
CID 138683192
acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane
CID 161077418
3-(4-bromobutyl)-1H-imidazol-3-ium
CID 19909459
3-(3-ethenylhexadecyl)-1H-imidazol-3-ium
CID 170944129
1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride
CID 175086396

Frequently Asked Questions

What is the IUPAC name of 3-undecyl-1H-imidazol-3-ium?
The IUPAC name of 3-undecyl-1H-imidazol-3-ium (CID 69396571) is 3-undecyl-1H-imidazol-3-ium.
What is the SMILES notation for 3-undecyl-1H-imidazol-3-ium?
The canonical SMILES for 3-undecyl-1H-imidazol-3-ium is CCCCCCCCCCC[n+]1cc[nH]c1.
What is the InChIKey of 3-undecyl-1H-imidazol-3-ium?
The InChIKey is PKCPMTJMGADWTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H26N2/c1-2-3-4-5-6-7-8-9-10-12-16-13-11-15-14-16/h11,13-14H,2-10,12H2,1H3/p+1.
What are the key properties of 3-undecyl-1H-imidazol-3-ium?
3-undecyl-1H-imidazol-3-ium has a molecular weight of 223.38 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-undecyl-1H-imidazol-3-ium is sourced from PubChem (CID 69396571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).