1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde

C16H25N2O+ — CID 102429803

IUPAC1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde
SMILESO=Cc1n(C2CCCCC2)cc[n+]1C1CCCCC1
InChIInChI=1S/C16H25N2O/c19-13-16-17(14-7-3-1-4-8-14)11-12-18(16)15-9-5-2-6-10-15/h11-15H,1-10H2/q+1
InChIKeyZHKMWBAITIAXBT-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.60
Rot. Bonds3

About 1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde

1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde (PubChem CID 102429803) has the molecular formula C16H25N2O+ and a molecular weight of 261.39 g/mol. Its IUPAC name is 1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde.

Molecular Properties

Compound Name1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde
PubChem CID102429803
Molecular FormulaC16H25N2O+
Molecular Weight261.39 g/mol
Exact Mass261.20
IUPAC Name1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde
SMILESO=Cc1n(C2CCCCC2)cc[n+]1C1CCCCC1
InChIInChI=1S/C16H25N2O/c19-13-16-17(14-7-3-1-4-8-14)11-12-18(16)15-9-5-2-6-10-15/h11-15H,1-10H2/q+1
InChIKeyZHKMWBAITIAXBT-UHFFFAOYSA-N
XLogP3.60
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-1-(1,3-dicyclohexylimidazol-1-ium-2-yl)methanimine perchlorate
CID 139232827
1,3-dicyclohexylimidazol-1-ium-2-carbothioate
CID 56931458
1-(1,3-dicyclohexylimidazol-1-ium-2-yl)ethenol
CID 88932002
4-cyclopentyl-1,2,4-triazole-3-carbaldehyde
CID 83873342
1-cyclopentylindole-5-carbaldehyde
CID 115115491
4-cyclobutyl-1,2,4-triazole-3-carbaldehyde
CID 83872512
1-cyclobutylindole-6-carbaldehyde
CID 115115247
1-cyclopentyl-4-methylpyrazine-2,3-dione
CID 134160439
4-cyclobutyl-1H-pyrazine-2,3-dione
CID 166103316
1,3-dicyclohexylimidazol-1-ium iodide
CID 87786165
1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one
CID 174629910
1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione
CID 148955013

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde?
The IUPAC name of 1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde (CID 102429803) is 1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde.
What is the SMILES notation for 1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde?
The canonical SMILES for 1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde is O=Cc1n(C2CCCCC2)cc[n+]1C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde?
The InChIKey is ZHKMWBAITIAXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N2O/c19-13-16-17(14-7-3-1-4-8-14)11-12-18(16)15-9-5-2-6-10-15/h11-15H,1-10H2/q+1.
What are the key properties of 1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde?
1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde has a molecular weight of 261.39 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde is sourced from PubChem (CID 102429803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).