3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate

C18H34N2O3 — CID 134716361

IUPAC3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
SMILESCCCCCCCCCCCC[n+]1cc[nH]c1.C[C@H](O)C(=O)[O-]
InChIInChI=1S/C15H28N2.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17;1-2(4)3(5)6/h12,14-15H,2-11,13H2,1H3;2,4H,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyPQIKLJBCFPLMJK-WNQIDUERSA-N
MW326.48 g/mol
LogP2.34
Rot. Bonds12

About 3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate

3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate (PubChem CID 134716361) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate.

Molecular Properties

Compound Name3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
PubChem CID134716361
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Name3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
SMILESCCCCCCCCCCCC[n+]1cc[nH]c1.C[C@H](O)C(=O)[O-]
InChIInChI=1S/C15H28N2.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17;1-2(4)3(5)6/h12,14-15H,2-11,13H2,1H3;2,4H,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyPQIKLJBCFPLMJK-WNQIDUERSA-N
XLogP2.34
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 154703522
3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate
CID 134716409
3-undecyl-1H-imidazol-3-ium
CID 69396571
3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
3-decyl-1H-imidazol-3-ium tetrafluoroborate
CID 154630009
acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane
CID 161077418
3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
CID 11454501
3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide
CID 141318726
1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium
CID 161139240
5-(1H-imidazol-3-ium-3-yl)pentan-1-ol
CID 138683192
1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride
CID 175086396
2-hydroxypropanoate;tritriacontan-17-ylazanium
CID 139671154

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate?
The IUPAC name of 3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate (CID 134716361) is 3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate.
What is the SMILES notation for 3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate?
The canonical SMILES for 3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate is CCCCCCCCCCCC[n+]1cc[nH]c1.C[C@H](O)C(=O)[O-].
What is the InChIKey of 3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate?
The InChIKey is PQIKLJBCFPLMJK-WNQIDUERSA-N. The full InChI is InChI=1S/C15H28N2.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17;1-2(4)3(5)6/h12,14-15H,2-11,13H2,1H3;2,4H,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of 3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate?
3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate has a molecular weight of 326.48 g/mol, XLogP of 2.34, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate is sourced from PubChem (CID 134716361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).