3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate

C16H28N4O3 — CID 175400762

IUPAC3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate
SMILESCCCC(CC)[n+]1cc[nH]c1.Cc1n(C)cc[n+]1C.O=C([O-])[O-]
InChIInChI=1S/C9H16N2.C6H11N2.CH2O3/c1-3-5-9(4-2)11-7-6-10-8-11;1-6-7(2)4-5-8(6)3;2-1(3)4/h6-9H,3-5H2,1-2H3;4-5H,1-3H3;(H2,2,3,4)/q;+1;/p-1
InChIKeyRSDQLDJHLLONKR-UHFFFAOYSA-M
MW324.43 g/mol
LogP-0.24
Rot. Bonds4

About 3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate

3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate (PubChem CID 175400762) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate.

Molecular Properties

Compound Name3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate
PubChem CID175400762
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate
SMILESCCCC(CC)[n+]1cc[nH]c1.Cc1n(C)cc[n+]1C.O=C([O-])[O-]
InChIInChI=1S/C9H16N2.C6H11N2.CH2O3/c1-3-5-9(4-2)11-7-6-10-8-11;1-6-7(2)4-5-8(6)3;2-1(3)4/h6-9H,3-5H2,1-2H3;4-5H,1-3H3;(H2,2,3,4)/q;+1;/p-1
InChIKeyRSDQLDJHLLONKR-UHFFFAOYSA-M
XLogP-0.24
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[12-(1H-imidazol-2-yl)dodecyl]-1H-imidazole
CID 44436239
3-hexan-3-yl-1H-imidazol-3-ium
CID 18377241
tert-Butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 49783269
Butyl methyl imidazolium acetate
CID 66628604
1,4-Bis(imidazolyl)butane
CID 68640174
1-Butyl-3-methylimidazolium carbonate
CID 87767047
3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium
CID 90696209
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole
CID 123962223
Octylimidazolium bicarbonate
CID 129854633
Acetate-3-methylimidazolium chloride
CID 129865180
Bis(3-dodecyl-1h-imidazol-3-ium) bromide
CID 155884635

Frequently Asked Questions

What is the IUPAC name of 3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate?
The IUPAC name of 3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate (CID 175400762) is 3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate.
What is the SMILES notation for 3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate?
The canonical SMILES for 3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate is CCCC(CC)[n+]1cc[nH]c1.Cc1n(C)cc[n+]1C.O=C([O-])[O-].
What is the InChIKey of 3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate?
The InChIKey is RSDQLDJHLLONKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16N2.C6H11N2.CH2O3/c1-3-5-9(4-2)11-7-6-10-8-11;1-6-7(2)4-5-8(6)3;2-1(3)4/h6-9H,3-5H2,1-2H3;4-5H,1-3H3;(H2,2,3,4)/q;+1;/p-1.
What are the key properties of 3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate?
3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate has a molecular weight of 324.43 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate is sourced from PubChem (CID 175400762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).