1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate

C16H30N2O3 — CID 166679897

IUPAC1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate
SMILESCCCCC(CC)C[n+]1ccn(CCCC)c1.O=C([O-])[O-].[H+]
InChIInChI=1S/C15H29N2.CH2O3/c1-4-7-9-15(6-3)13-17-12-11-16(14-17)10-8-5-2;2-1(3)4/h11-12,14-15H,4-10,13H2,1-3H3;(H2,2,3,4)/q+1;/p-1
InChIKeyIQCTTWCANSTJIY-UHFFFAOYSA-M
MW298.43 g/mol
LogP1.46
Rot. Bonds9

About 1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate

1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate (PubChem CID 166679897) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate.

Molecular Properties

Compound Name1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate
PubChem CID166679897
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate
SMILESCCCCC(CC)C[n+]1ccn(CCCC)c1.O=C([O-])[O-].[H+]
InChIInChI=1S/C15H29N2.CH2O3/c1-4-7-9-15(6-3)13-17-12-11-16(14-17)10-8-5-2;2-1(3)4/h11-12,14-15H,4-10,13H2,1-3H3;(H2,2,3,4)/q+1;/p-1
InChIKeyIQCTTWCANSTJIY-UHFFFAOYSA-M
XLogP1.46
TPSA72.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate
CID 156821815
1-(3-decylimidazol-1-ium-1-yl)hexan-2-ol
CID 101409300
(2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol
CID 102500745
4-(3-butylimidazol-1-ium-1-yl)butanoate
CID 165151907
(2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate
CID 24805553
1,3-dioctylimidazol-1-ium acetate
CID 142550854
[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid
CID 71624437
[2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 71624439
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine
CID 24806349
1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium
CID 175551425
1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate
CID 156821816

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate?
The IUPAC name of 1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate (CID 166679897) is 1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate.
What is the SMILES notation for 1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate?
The canonical SMILES for 1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate is CCCCC(CC)C[n+]1ccn(CCCC)c1.O=C([O-])[O-].[H+].
What is the InChIKey of 1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate?
The InChIKey is IQCTTWCANSTJIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H29N2.CH2O3/c1-4-7-9-15(6-3)13-17-12-11-16(14-17)10-8-5-2;2-1(3)4/h11-12,14-15H,4-10,13H2,1-3H3;(H2,2,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate?
1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate has a molecular weight of 298.43 g/mol, XLogP of 1.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate is sourced from PubChem (CID 166679897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).