1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium

C19H37N2+ — CID 175551425

IUPAC1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium
SMILESCCCCC(CC)C[n+]1ccn(C(C)(C)C(C)(C)CC)c1
InChIInChI=1S/C19H37N2/c1-8-11-12-17(9-2)15-20-13-14-21(16-20)19(6,7)18(4,5)10-3/h13-14,16-17H,8-12,15H2,1-7H3/q+1
InChIKeyCAVXHZQBQXVUBD-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.16
Rot. Bonds9

About 1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium

1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium (PubChem CID 175551425) has the molecular formula C19H37N2+ and a molecular weight of 293.52 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium
PubChem CID175551425
Molecular FormulaC19H37N2+
Molecular Weight293.52 g/mol
Exact Mass293.30
IUPAC Name1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium
SMILESCCCCC(CC)C[n+]1ccn(C(C)(C)C(C)(C)CC)c1
InChIInChI=1S/C19H37N2/c1-8-11-12-17(9-2)15-20-13-14-21(16-20)19(6,7)18(4,5)10-3/h13-14,16-17H,8-12,15H2,1-7H3/q+1
InChIKeyCAVXHZQBQXVUBD-UHFFFAOYSA-N
XLogP5.16
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate
CID 166679897
1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine
CID 13306849
N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine
CID 3049393
N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide
CID 3049392
1-(3-decylimidazol-1-ium-1-yl)hexan-2-ol
CID 101409300
3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride
CID 24812490
3,5-diethylnonan-3-amine
CID 63408454
2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol
CID 175770785
1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 129155561
1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
CID 162497193
1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate
CID 156821752

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium?
The IUPAC name of 1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium (CID 175551425) is 1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium.
What is the SMILES notation for 1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium?
The canonical SMILES for 1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium is CCCCC(CC)C[n+]1ccn(C(C)(C)C(C)(C)CC)c1.
What is the InChIKey of 1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium?
The InChIKey is CAVXHZQBQXVUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2/c1-8-11-12-17(9-2)15-20-13-14-21(16-20)19(6,7)18(4,5)10-3/h13-14,16-17H,8-12,15H2,1-7H3/q+1.
What are the key properties of 1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium?
1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium has a molecular weight of 293.52 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-(2,3,3-trimethylpentan-2-yl)imidazol-1-ium is sourced from PubChem (CID 175551425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).