cyclohexyl-ethyl-formyl-(4-methylphenyl)azanium

C16H24NO+ — CID 57222584

IUPACcyclohexyl-ethyl-formyl-(4-methylphenyl)azanium
SMILESCC[N+](C=O)(c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C16H24NO/c1-3-17(13-18,15-7-5-4-6-8-15)16-11-9-14(2)10-12-16/h9-13,15H,3-8H2,1-2H3/q+1
InChIKeyRNEQAAHHPAZIQI-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.81
Rot. Bonds4

About cyclohexyl-ethyl-formyl-(4-methylphenyl)azanium

cyclohexyl-ethyl-formyl-(4-methylphenyl)azanium (PubChem CID 57222584) has the molecular formula C16H24NO+ and a molecular weight of 246.37 g/mol. Its IUPAC name is cyclohexyl-ethyl-formyl-(4-methylphenyl)azanium.

Molecular Properties

Compound Namecyclohexyl-ethyl-formyl-(4-methylphenyl)azanium
PubChem CID57222584
Molecular FormulaC16H24NO+
Molecular Weight246.37 g/mol
Exact Mass246.19
IUPAC Namecyclohexyl-ethyl-formyl-(4-methylphenyl)azanium
SMILESCC[N+](C=O)(c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C16H24NO/c1-3-17(13-18,15-7-5-4-6-8-15)16-11-9-14(2)10-12-16/h9-13,15H,3-8H2,1-2H3/q+1
InChIKeyRNEQAAHHPAZIQI-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-ethyl-formyl-(4-methylphenyl)azanium?
The IUPAC name of cyclohexyl-ethyl-formyl-(4-methylphenyl)azanium (CID 57222584) is cyclohexyl-ethyl-formyl-(4-methylphenyl)azanium.
What is the SMILES notation for cyclohexyl-ethyl-formyl-(4-methylphenyl)azanium?
The canonical SMILES for cyclohexyl-ethyl-formyl-(4-methylphenyl)azanium is CC[N+](C=O)(c1ccc(C)cc1)C1CCCCC1.
What is the InChIKey of cyclohexyl-ethyl-formyl-(4-methylphenyl)azanium?
The InChIKey is RNEQAAHHPAZIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO/c1-3-17(13-18,15-7-5-4-6-8-15)16-11-9-14(2)10-12-16/h9-13,15H,3-8H2,1-2H3/q+1.
What are the key properties of cyclohexyl-ethyl-formyl-(4-methylphenyl)azanium?
cyclohexyl-ethyl-formyl-(4-methylphenyl)azanium has a molecular weight of 246.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-ethyl-formyl-(4-methylphenyl)azanium is sourced from PubChem (CID 57222584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).