1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate

C17H31N3O2 — CID 141416876

IUPAC1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate
SMILESCCCCCCCCn1cc[n+](C)c1.O=C([O-])[C@@H]1CCCN1
InChIInChI=1S/C12H23N2.C5H9NO2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;7-5(8)4-2-1-3-6-4/h10-12H,3-9H2,1-2H3;4,6H,1-3H2,(H,7,8)/q+1;/p-1/t;4-/m.0/s1
InChIKeyJAXADCXRJZMRSP-VWMHFEHESA-M
MW309.45 g/mol
LogP1.16
Rot. Bonds8

About 1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate

1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate (PubChem CID 141416876) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate
PubChem CID141416876
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate
SMILESCCCCCCCCn1cc[n+](C)c1.O=C([O-])[C@@H]1CCCN1
InChIInChI=1S/C12H23N2.C5H9NO2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;7-5(8)4-2-1-3-6-4/h10-12H,3-9H2,1-2H3;4,6H,1-3H2,(H,7,8)/q+1;/p-1/t;4-/m.0/s1
InChIKeyJAXADCXRJZMRSP-VWMHFEHESA-M
XLogP1.16
TPSA60.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
CID 161296622
1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate
CID 141403603
2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium
CID 90091614
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
1-butyl-3-methylimidazol-3-ium;urea;chloride
CID 174948726
(2S)-pyrrolidine-2-carboxylate;tetrapropylazanium
CID 24866401
dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate
CID 175247115
dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium
CID 86677011

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate?
The IUPAC name of 1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate (CID 141416876) is 1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for 1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for 1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate is CCCCCCCCn1cc[n+](C)c1.O=C([O-])[C@@H]1CCCN1.
What is the InChIKey of 1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate?
The InChIKey is JAXADCXRJZMRSP-VWMHFEHESA-M. The full InChI is InChI=1S/C12H23N2.C5H9NO2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;7-5(8)4-2-1-3-6-4/h10-12H,3-9H2,1-2H3;4,6H,1-3H2,(H,7,8)/q+1;/p-1/t;4-/m.0/s1.
What are the key properties of 1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate?
1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 141416876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).